JP2013101511A - Compound classification device, compound classification program, and compound classification method - Google Patents

Abstract

PROBLEM TO BE SOLVED: To classify compound groups on the basis of mother nucleuses representing partial structures on which compounds are based.SOLUTION: A compound classification device 100 detects a character string representing a name of a partial structure as mother nucleuses of respective compounds from compound names of the respective compounds in a compound group to be classified by reference to a storage part 110. Specifically, the compound classification device 100 determines whether a character string of t (t=1, 2, 3, ...) characters from the end of the compound name of the compound matches respective names stored in the storage part 110 by utilizing the fact that, for example, a character string representing a motor nucleus is at the rearmost part in substitutive nomenclature. The compound classification device 100 classifies the compound group to be classified on the basis of character strings representing the detected mother nucleuses of the respective compounds. Specifically, the compound classification device 100 groups and classifies, for example, compounds having the same character string representing the mother nucleuses with respect to first to fifth compounds to be classified.

Description

  The present invention relates to a compound classification device, a compound classification program, and a compound classification method.

  In documents such as patent documents and academic papers such as chemical and pharmaceutical systems, there may be a case where the compound name of a certain compound is listed together with the compound name of another compound that may be used instead of the compound. In addition, the intended compound group may be determined from a plurality of compound names listed in the document.

  As related prior art, for example, by comparing different lines of text data in character string units, extracting different character strings, and ignoring character strings specified by information given from the outside, the remaining lines There is a technique for recognizing the difference as a difference, editing the difference, and outputting the list (for example, see Patent Document 1 below).

JP 7-104990 A

  However, according to the prior art, there is a problem that it is difficult to determine the similarity or difference between compounds from the compound names of the compound groups listed in the document. For example, when there are three or more compound names listed in a document, it is difficult to determine how similar those compounds are and how they differ.

  The present invention solves the above-described problems caused by the prior art, a compound classification apparatus, a compound classification program, and a compound classification method capable of classifying a compound group based on a mother nucleus representing a partial structure that is a basis of a compound The purpose is to provide.

  In order to solve the above-described problems and achieve the object, according to one aspect of the present invention, each of the compound groups to be classified is referred to by referring to the storage unit that stores the names of the partial structures that are the cores of the compounds. And detecting a character string representing the name of the partial structure serving as a mother nucleus of each compound from the compound names of the compounds, and based on the detected character string representing the mother nucleus of each compound, the compound group And a compound classification program, a compound classification program, and a compound classification method are proposed.

  According to one aspect of the present invention, there is an effect that a group of compounds can be classified based on a mother nucleus representing a partial structure that is a basis of a compound.

FIG. 1 is an explanatory diagram illustrating an example of a compound classification method according to an embodiment. FIG. 2 is an explanatory diagram illustrating a system configuration example of the system 200. FIG. 3 is a block diagram illustrating a hardware configuration example of the compound classification device 100. FIG. 4 is an explanatory diagram showing an example of the contents stored in the structure analysis rule DB 220. FIG. 5 is an explanatory diagram showing an example of the contents stored in the structural formula DB 230. FIG. 6 is an explanatory diagram showing an example of the contents stored in the basic structure extraction rule DB 240. FIG. 7 is a block diagram illustrating a functional configuration example of the compound classification device 100. FIG. 8 is an explanatory diagram (part 1) illustrating a transition example of the storage contents of the division table 800. FIG. 9 is an explanatory diagram (part 2) illustrating a transition example of the storage contents of the division table 800. FIG. 10 is an explanatory diagram (part 3) of a transition example of the stored contents of the division table 800. FIG. 11 is an explanatory diagram (part 1) illustrating a transition example of the contents stored in the mother nucleus comparison table. FIG. 12 is an explanatory diagram (part 2) of a transition example of the stored contents of the mother nucleus comparison table. FIG. 13 is an explanatory diagram (part 3) illustrating a transition example of the contents stored in the mother nucleus comparison table. FIG. 14 is an explanatory diagram (part 4) of a transition example of the contents stored in the mother nucleus comparison table. FIG. 15 is an explanatory diagram (part 5) of a transition example of the stored contents of the mother nucleus comparison table. FIG. 16 is an explanatory diagram (No. 6) showing a transition example of the contents stored in the mother nucleus comparison table. FIG. 17 is an explanatory diagram (part 1) illustrating a transition example of the contents stored in the substituent comparison table. FIG. 18 is an explanatory diagram (part 2) of a transition example of the contents stored in the substituent comparison table. FIG. 19 is an explanatory diagram (part 3) of a transition example of the contents stored in the substituent comparison table. FIG. 20 is an explanatory diagram (part 4) of a transition example of the contents stored in the substituent comparison table. FIG. 21 is an explanatory diagram (part 5) of a transition example of the contents stored in the substituent comparison table. FIG. 22 is an explanatory diagram (part 1) of a specific example of the comparison list. FIG. 23 is an explanatory diagram (part 2) of a specific example of the comparison list. FIG. 24 is an explanatory diagram of a processing example of the comparison list. FIG. 25 is a flowchart showing an example of a compound classification processing procedure of the compound classification device 100. FIG. 26 is a flowchart illustrating an example of a specific processing procedure of the compound name division processing. FIG. 27 is a flowchart (part 1) illustrating an example of a specific processing procedure of the mother nucleus dividing process. FIG. 28 is a flowchart (No. 2) illustrating an example of a specific processing procedure of the nucleus dividing process. FIG. 29 is a flowchart illustrating an example of a specific processing procedure of substituent group splitting processing. FIG. 30 is a flowchart illustrating an example of a specific processing procedure of the mother nucleus comparison table creation process. FIG. 31 is a flowchart illustrating an example of a specific processing procedure of the substituent comparison table creation processing.

  Exemplary embodiments of a compound classification device, a compound classification program, and a compound classification method according to the present invention will be explained below in detail with reference to the accompanying drawings.

(Nomenclature of compounds)
First, the nomenclature of the compounds used in this embodiment will be described. Here, a compound is a chemical substance made of two or more kinds of elements. The compounds are classified into, for example, organic compounds and inorganic compounds.

  An organic compound is a general term for compounds having carbon atoms in the basic skeleton of the structure. Organic compounds can be classified into, for example, linear hydrocarbons, aromatic hydrocarbons, alicyclic hydrocarbons, etc., depending on the difference in molecular structure. Note that elements other than carbon forming the skeleton include silicon and oxygen, which are called inorganic molecules.

  The inorganic compound is a compound other than an organic compound and is a compound composed of an element other than carbon. However, among carbon compounds, for example, carbon allotropes (eg, graphite, diamond) and carbon dioxide are classified as inorganic compounds. In the following description, an organic compound will be described as an example.

  Organic compounds take various structures depending on, for example, the length and branching of the carbon skeleton. The carbon skeleton is a portion where carbons are bonded to each other in an organic compound. The length of the carbon skeleton is represented by the number of carbons. In addition, various functional groups in which nitrogen (N), oxygen (O), sulfur (S), phosphorus (P), halogen (F, Cl, Br, I) and the like are bonded to carbon are generated from organic compounds. . A functional group is an atomic group that determines the approximate properties of an organic compound.

  Here, the compound name of the organic compound is named, for example, by a nomenclature specified by IUPAC (International Union of Pure and Applied Chemistry). Examples of nomenclature established by IUPAC include substitution nomenclature, group functional nomenclature, addition nomenclature, subtraction nomenclature, junction nomenclature, and substitution nomenclature.

  In the present embodiment, it is assumed that the compound name of the organic compound is named by a substitution nomenclature defined by IUPAC. In the substitution nomenclature, the compound name of the organic compound is expressed, for example, in the format of “bonding position-prefix- (beginning + stem + ending)”.

  In the substitution nomenclature, (beginning + stem + ending) is called “mother core”, and the prefix is called “substituent”. That is, in the substitution nomenclature, the compound name of the organic compound is described under the rule of “substituent + mother nucleus”, for example. The mother nucleus and the substituent are atomic groups representing a partial structure of the compound.

  The mother nucleus is a partial structure that is the basis of an organic compound. Substituent is a partial structure used for the lineage and nomenclature of organic compounds, and is a concept used in pairs with the mother nucleus. The mother nucleus and the substituent have a parent-child relationship in which the mother nucleus is “parent” and the substituent is “child”. The bonding position represents the number of carbon in the mother nucleus to which the substituent is bonded. However, the coupling position may be omitted.

  Moreover, what has another substituent in a substituent is called a "composite substituent." The composite substituent includes a substituent and a mother nucleus. That is, the compound name of the organic compound may include a multi-generation parent-child relationship in which another parent-child relationship exists in the child. In the compound name of the organic compound, the character string representing the composite substituent is enclosed in parentheses or angle brackets, for example.

  In this embodiment, the parent-child relationship of each generation may be expressed as “one hierarchy”, and the parent-child relationship of a plurality of generations may be expressed as “hierarchical structure”. Further, the highest hierarchy is expressed as “first hierarchy”, and as the hierarchy becomes lower, “second hierarchy”, “third hierarchy”,..., “Nth hierarchy” (n: 1). More natural numbers). In addition, an arbitrary hierarchy among the first to nth hierarchies is denoted as “i-th hierarchy” (i = 1, 2,..., N).

  The i-th layer includes one mother nucleus and one or more substituents. Here, one or more substituents included in the i-th layer are expressed as “first substituent”, “second substituent”,..., “Mth substituent” (m: a natural number of 1 or more). Further, an arbitrary substituent among the first to m-th substituents is referred to as a “j-th substituent” (j = 1, 2,..., M).

  Note that the order of assigning the numbers (1, 2,..., M) of one or more substituents included in the i-th layer is arbitrary. For example, numbers may be assigned in alphabetical order of the names of the substituents, or numbers may be assigned in ascending order of the carbon numbers of the mother nucleus to which the substituents are bonded. In the following description, the number of each substituent in the i-th layer is defined as the first substituent, the second substituent,..., The m-th substituent in order from the top of the compound name.

  Here, “2- (3-methyl-4-hydroxyphenyl) propane” will be described as an example of the compound name of the organic compound. In this compound name, the parent nucleus of the first layer is “propane”, the first substituent is “3-methyl-4-hydroxyphenyl”, and the bonding position of the first substituent is “2”.

  The first substituent is a composite substituent surrounded by parentheses. For this reason, this compound name has a second hierarchy. Specifically, the parent nucleus of the second hierarchy is “phenyl”, the first substituent is “methyl”, the bonding position of the first substituent is “3”, the second substituent is “hydroxy”, the second substituent The coupling position of “4” is “4”. In the compound substituents constituting the second hierarchy, the substituent close to the first nucleus is the parent, that is, the second nucleus, and the substituent far from the parent is the child, that is, the second hierarchy. Hierarchical substituents.

(One Example of Compound Classification Method)
Next, an example of the compound classification method according to the present embodiment will be described. FIG. 1 is an explanatory diagram illustrating an example of a compound classification method according to an embodiment. In FIG. 1, a compound classification device 100 is a computer having a function of classifying a group of compounds to be classified.

  The compound group to be classified is, for example, a set of compounds listed in documents such as patent documents and academic papers such as chemical and pharmaceutical systems. In documents such as patent documents and academic papers, the listed compound group is often a collection of compounds having some similarity. In this compound classification method, a mother nucleus representing a partial structure serving as a basis of a compound is determined from each compound name of a compound group to be classified, and the compound group is classified based on the mother nucleus of each compound.

  Hereinafter, a compound classification processing example of the compound classification device 100 will be described with the compound group to be classified as “first to fifth compounds”.

  (1) The compound classification device 100 refers to the storage unit 110, and from among the compound names of each compound in the compound group to be classified, a character string representing the name of the partial structure serving as the parent nucleus of each compound Is detected. The storage unit 110 is a storage device that can be accessed by the compound classification device 100 and stores a mother nucleus name that is a name of a partial structure that serves as a mother nucleus of the compound.

  Here, the compound name of the first compound is “AAAXXX”. The compound name of the second compound is “BBBYYY”. The compound name of the third compound is “CCCXXX”. The compound name of the fourth compound is “DDDYYY”. The compound name of the fifth compound is “EEEXXXX”.

  Specifically, for example, in the substitution nomenclature, the compound classification apparatus 100 uses the fact that the character string representing the mother nucleus comes to the end, so that the compound classification apparatus 100 starts t (t = 1, 2, 3) from the end of the compound name of the compound. ,...) A match between the character string and the core name stored in the storage unit 110 is determined. Then, the compound classification device 100 detects a character string that matches the mother nucleus name stored in the storage unit 110 as a character string that represents the mother nucleus of the compound.

  Here, among the first to fifth compounds, the three-character string “XXX” from the end of the compound names of the first, third, and fifth compounds is the parent name “ XXX ". For this reason, the character string “XXX” representing the mother nucleus of the first, third, and fifth compounds is detected. In addition, the three-character string “YYY” from the end of the compound names of the second and fourth compounds of the first to fifth compounds matches the mother nucleus name “YYY” stored in the storage unit 110. To do. For this reason, the character string “YYY” representing the mother nucleus of the second and fourth compounds is detected.

  (2) The compound classification device 100 classifies the compound group to be classified based on the character string representing the mother nucleus of each detected compound. Specifically, for example, the compound classification device 100 classifies the first to fifth compounds to be classified by grouping compounds having the same character string representing the mother nucleus.

  Here, the first to fifth compounds are classified into group 1 including the first, third and fifth compounds and group 2 including the second and fourth compounds. Group 1 is a set of compounds in which the character string representing the mother nucleus is “XXX”. Group 2 is a set of compounds in which the character string representing the mother nucleus is “YYY”.

  Thus, according to the compound classification apparatus 100 according to the present embodiment, the first to fifth compounds to be classified are classified by the compounds having the same mother nucleus representing the partial structure that is the basis of the compound. can do. Thereby, it is possible to determine a set of compounds having the same compound nucleus from the first to fifth compounds. As a result, for example, it is possible to easily determine the similarity or difference between compounds having the same mother nucleus among the first to fifth compounds.

  Although details will be described later, the compound classification apparatus 100 includes a character string representing a mother nucleus of a specific compound and a character string representing a mother nucleus of another compound among the first to fifth compounds to be classified. The first to fifth compounds may be classified by comparing. As a result, from among the first to fifth compounds, a set of compounds in which the specific compound and the mother nucleus are the same is discriminated, and the similarity and difference between the compounds in which the specific compound and the mother nucleus are the same are determined. Can be made easier.

(System configuration example of system 200)
Next, a system configuration example of the system 200 according to the embodiment will be described. FIG. 2 is an explanatory diagram illustrating a system configuration example of the system 200. In FIG. 2, a system 200 includes a compound classification device 100 and a plurality of client devices 201 (three in the drawing).

  In the system 200, the compound classification device 100 and the client device 201 are connected via a wired or wireless network 210. The network 210 is, for example, the Internet, a LAN (Local Area Network), a WAN (Wide Area Network), or the like.

  Here, the compound classification device 100 includes a structural analysis rule DB (database) 220, a structural formula DB 230, and a basic structure extraction rule DB 240. The detailed description of the structural analysis rule DB 220, the structural formula DB 230, and the basic structure extraction rule DB 240 will be described later with reference to FIGS.

  The client device 201 is a PC (personal computer), a notebook PC, or the like used by the user of the system 200. For example, in the system 200, when text data representing each compound name of a compound group to be classified is transmitted from the client device 201 to the compound classification device 100, the classification result of classifying the compound group is transferred from the compound classification device 100 to the client. It is transmitted to the terminal 201.

(Hardware configuration example of compound classification apparatus 100)
FIG. 3 is a block diagram illustrating a hardware configuration example of the compound classification device 100. In FIG. 3, a compound classification device 100 includes a CPU (Central Processing Unit) 301, a ROM (Read-Only Memory) 302, a RAM (Random Access Memory) 303, a magnetic disk drive 304, a magnetic disk 305, and an optical disk. A drive 306, an optical disk 307, an I / F (Interface) 308, a display 309, a keyboard 310, and a mouse 311 are included. Each component is connected by a bus 300.

  Here, the CPU 301 governs overall control of the compound classification apparatus 100. The ROM 302 stores a program such as a boot program. The RAM 303 is used as a work area for the CPU 301. The magnetic disk drive 304 controls the reading / writing of the data with respect to the magnetic disk 305 according to control of CPU301. The magnetic disk 305 stores data written under the control of the magnetic disk drive 304.

  The optical disk drive 306 controls the reading / writing of the data with respect to the optical disk 307 according to control of CPU301. The optical disk 307 stores data written under the control of the optical disk drive 306, and causes the computer to read data stored on the optical disk 307.

  The I / F 308 is connected to the network 210 via a communication line, and is connected to another computer, for example, the client device 201 via the network 210. The I / F 308 controls an internal interface with the network 210 and controls input / output of data from other computers. For example, a modem or a LAN adapter may be employed as the I / F 308.

  The display 309 displays data such as a document, an image, and function information as well as a cursor, an icon, or a tool box. As this display 309, for example, a CRT, a TFT liquid crystal display, a plasma display, or the like can be adopted.

  The keyboard 310 includes keys for inputting characters, numbers, various instructions, and the like, and inputs data. Moreover, a touch panel type input pad or a numeric keypad may be used. The mouse 311 performs cursor movement, range selection, window movement, size change, and the like. A trackball or a joystick may be used as long as they have the same function as a pointing device.

  Note that the compound classification device 100 may not include, for example, the optical disk drive 306, the optical disk 307, the display 309, the keyboard 310, and the mouse 311 among the above-described components. The client device 201 can be realized by the same hardware configuration as that of the compound classification device 100 described above.

(Storage contents of various DBs 220, 230, and 240)
Next, the contents stored in the various DBs 220, 230, and 240 will be described. The various DBs 220, 230, and 240 are stored in a storage device such as the ROM 302, the RAM 303, the magnetic disk 305, and the optical disk 307 illustrated in FIG.

  FIG. 4 is an explanatory diagram showing an example of the contents stored in the structure analysis rule DB 220. In FIG. 4, the structural analysis rule DB 220 includes fields for rule ID, rule name, rule content, and additional notes. By setting information in each field, rule information (for example, rule information 400-1 to 400-8) is stored as a record.

  Here, the rule ID is an identifier of the structure analysis rule. The structure analysis rule defines rules for analyzing the structure of a compound. The rule name is the name of the structure analysis rule. The rule content is the content of the structure analysis rule. The supplementary notes are a supplement to the rules.

  Taking rule information 400-1 as an example, the rule name “Organic compound” of rule 1 and the rule content “parent-child relationship is basic. Parent is mother nucleus and child is a substituent” are shown. According to the rule information 400-1, the compound classification apparatus 100 can recognize that an organic compound has a parent-child relationship as a basis, a parent being a mother nucleus and a child being a substituent.

  Taking rule information 400-2 as an example, the rule name “base” of rule 2 and the rule content “configuration of prefix + stem + ending. The carbon chain is the core of the first hierarchy” and The supplementary note “see the structural formula DB for the parent carbon chain” is shown. According to the rule information 400-2, the compound classification device 100 can recognize that the mother nucleus has a configuration of a prefix + stem + suffix. In addition, the compound classification device 100 can recognize that the carbon chain is the mother nucleus of the first hierarchy. Moreover, the compound classification apparatus 100 can recognize that the mother nucleus carbon chain can be specified with reference to the structural formula DB230.

  FIG. 5 is an explanatory diagram showing an example of the contents stored in the structural formula DB 230. In FIG. 5, the structural formula DB 230 includes fields of a compound ID, a compound type, a ring flag, a compound name, a structural formula, a structural formula without an interatomic bond, and a remarks. By setting information in each field, structural formula information 510-1 to 510-K and 520-1 to 520-P for each compound are stored as records. Specifically, the structural formula information 510-1 to 510-K is structural formula information of a compound representing a mother nucleus. Structural formula information 520-1 to 520-P is structural formula information of a compound representing a substituent.

  Here, the compound ID is an identifier of a compound representing a mother nucleus or a substituent. In the following description, an arbitrary mother nucleus among the mother nuclei B1 to BK may be expressed as “mother nucleus Bk” (k = 1, 2,..., K). Moreover, arbitrary substituents among the substituents C1 to CP may be referred to as “substituent Cp” (p = 1, 2,..., P).

  The type of compound is the type of compound that represents the mother nucleus or substituent. The ring flag is a flag indicating whether or not the compound representing the mother nucleus or the substituent has a ring structure. The ring flag is “Yes” in the case of a ring structure, and “No” if it is not a ring structure. The compound name is the name of the compound representing the mother nucleus or substituent.

  The structural formula is a structural formula of a compound representing a mother nucleus or a substituent. The structural formula is a chemical formula illustrating the bonding state of elements in a compound. Each carbon element included in the structural formula is given a carbon number. The structural formula without an interatomic bond is obtained by excluding a valence mark indicating a bond between atoms from the structural formula. The remarks are supplementary information regarding the structural formula. In the remarks field, for example, a structural formula expressed in abbreviated notation is set.

  Taking the structural formula information 510-1 as an example, the type of the compound representing the mother nucleus B1 “linear hydrocarbon”, the ring flag “No”, the compound name “methane”, the structural formula “CH4”, and the structure without an interatomic bond The formula “CH4” is shown. Also, the carbon number “1” is attached to the carbon element “C” contained in the structural formula “CH4”.

  Taking the structural formula information 520-1 as an example, the ring flag “No”, the compound name “methyl”, the structural formula “CH3-”, and the structural formula “CH3-” without interatomic bond of the compound representing the substituent C1 are shown. Has been. Also, the carbon number “1” is attached to the carbon element “C” included in the structural formula “CH3-”.

  In the data structure of the structural formula DB 230 shown in FIG. 5, the structural formula information 510-1 to 510-K of the mother nuclei B1 to BK, the structural formula information 520-1 to 520-P of the substituents C1 to CP, and However, the present invention is not limited to this. For example, since the substituents C1 to CP can be the mother nucleus after the second hierarchy, the structural formula information is managed for each compound in the structural formula DB 230 without distinguishing the mother nucleus from the substitution value. Good.

  FIG. 6 is an explanatory diagram showing an example of the contents stored in the basic structure extraction rule DB 240. In FIG. 6, the basic structure extraction rule DB 240 has fields for rule ID and rule content. By setting information in each field, basic structure extraction rule information (for example, basic structure extraction rule information 600-1 to 600-5) is stored as a record.

  Here, the rule ID is an identifier of the basic structure extraction rule. The basic structure extraction rule defines a rule for extracting a compound name of a compound having a basic structure from an electronic document. The compound having a basic structure is, for example, a compound having the most basic structure among a group of compounds listed in a patent document such as a chemical system or a pharmaceutical system or an electronic document such as an academic paper. The rule content is the content of the basic structure extraction rule.

  Taking the basic structure extraction rule 600-1 as an example, there may be a compound expressed by the rule content “rule in rule 1”, “particularly, XXX is preferable” among the compounds in the patent specification. "It is shown. According to the basic structure extraction rule information 600-1, in the compound classification apparatus 100, “XXX” of “particularly XXX” expressed in the patent specification is the compound name of the compound having the basic structure. Can be recognized.

  Further, taking the basic structure extraction rule 600-5 as an example, the rule content of rule 5 “compounds in patent specifications are divided by“, ”in the compound group and divided to extract the first XXX. "It is shown. According to the basic structure extraction rule 600-5, the compound classification device 100 can recognize that the compounds in the patent specification are expressed by being separated by “,”.

(Functional configuration example of the compound classification apparatus 100)
Next, a functional configuration example of the compound classification device 100 will be described. FIG. 7 is a block diagram illustrating a functional configuration example of the compound classification device 100. In FIG. 7, the compound classification device 100 includes a reception unit 701, a detection unit 702, an extraction unit 703, a specification unit 704, a classification unit 705, a comparison unit 706, a calculation unit 707, a determination unit 708, The configuration includes a setting unit 709, a creation unit 710, and an output unit 711. The receiving unit 701 to the output unit 711 are functions as control units. Specifically, for example, a program stored in a storage device such as the ROM 302, the RAM 303, the magnetic disk 305, and the optical disk 307 illustrated in FIG. The function is realized by executing or by the I / F 308. Further, the processing results of the respective functional units are stored in a storage device such as the RAM 303, the magnetic disk 305, and the optical disk 307, for example.

  The receiving unit 701 has a function of receiving the compound name of each compound in the compound group to be classified. Specifically, for example, the accepting unit 701 accepts the compound name of each compound in the compound group to be classified by the user's operation input using the keyboard 310 and the mouse 311 shown in FIG. Good. In addition, the reception unit 701 receives, for example, text data representing the compound name of each compound in the compound group to be classified from the client device 201, whereby the compound name of each compound in the compound group to be classified is determined. You may decide to accept.

  In addition, the receiving unit 701 may receive a designation of a compound that is a basic structure among a group of compounds to be classified. Specifically, for example, the accepting unit 701 may accept designation of a compound having a basic structure from among a group of compounds to be classified by a user operation input using the keyboard 310 or the mouse 311. In addition, the receiving unit 701 receives, for example, text data representing the compound name of the compound having the basic structure from the group of compounds to be classified from the client device 201, thereby receiving the designation of the compound having the basic structure. May be.

  In addition, the compound name of each compound of the compound group which becomes the classification target received is memorize | stored in the division | segmentation table 800 shown in below-mentioned FIG. 8, for example.

  Further, the compound classification device 100 may detect the compound name of each compound in the compound group to be classified from the electronic document with reference to the basic structure extraction rule DB 240 shown in FIG. In this case, the accepting unit 701 may accept the compound name of each compound in the compound group to be classified detected from the electronic document.

  In addition, the compound classification device 100 refers to the basic structure extraction rule DB 240, for example, and selects the compound that is the basic structure from among the electronic documents that are the detection source of the compound group that is the classification target. The compound name may be detected. In this case, the accepting unit 701 may accept the compound name of the compound having the basic structure detected from the electronic document.

  Here, the electronic document is, for example, a technical document such as a patent document or an academic paper. For example, the electronic document is input to the compound classification device 100 and stored in a storage device such as the RAM 303, the magnetic disk 305, and the optical disk 307. As an example, in a patent specification, “Examples of AAAs represented by the general formula (I) include ##, $$, @@@, and the like. Particularly, $$ is preferable. ”.

  In this case, the compound classification device 100 detects “##”, “$$$”, and “@@@” delimited by “,” from the patent specification as the compound group to be classified. To do. In addition, the compound classification apparatus 100 detects “$$$” from the patent specification as the compound name of the compound having the basic structure in the compound group to be classified.

  In the following description, a compound group to be classified may be referred to as “compound groups M1 to MR” (R is a natural number of 2 or more). In addition, any compound in the compound groups M1 to MR may be referred to as “compound Mr” (r = 1, 2,..., R). In addition, the compound name of the compound Mr may be expressed as “compound name Nr”.

  The detection unit 702 has a function of referring to the structural formula DB 230 and detecting a character string representing the name of the partial structure serving as the mother nucleus of each compound from the compound names of each compound in the compound groups M1 to MR. Have. Here, the character string is a set of one or more characters that are continuous in the compound name of the compound.

  As described above, in substitution nomenclature, a character string representing the mother nucleus of a compound is written at the end of the compound name of the compound. The detection unit 702 can detect, for example, a character string representing the mother nucleus of the compound Mr from the compound name Nr of the compound Mr using the feature of the substitution nomenclature.

  Specifically, for example, the detection unit 702 selects the compound name of the mother nucleus Bk from the structural formula DB 230. Next, the detection unit 702 specifies the number of characters t in the compound name of the selected mother nucleus Bk. Then, the detection unit 702 determines whether the character string of t characters from the end of the compound name Nr of the compound Mr matches the compound name of the mother nucleus Bk. Here, when it matches with the compound name of the mother nucleus Bk, the detection unit 702 detects a character string of t characters from the end of the compound name Nr as a character string representing the mother nucleus of the compound Mr.

  As another detection method, for example, the detection unit 702 detects a character string of t characters from the end of the compound name Nr of the compound Mr as “t = 1”. Then, the detection unit 702 detects a mother nucleus Bk in which the detected t character string and the compound name match from the structural formula DB 230. When the mother nucleus Bk is detected, the detection unit 702 detects a character string of t characters from the end of the compound name Nr as a character string representing the mother nucleus of the compound Mr. On the other hand, when the mother nucleus Bk is not detected, the detection unit 702 repeats the process by incrementing “t” and detecting a character string of t characters from the end of the compound name Nr. When “t” exceeds the maximum number of characters of the compound name of the compound representing the mother nucleus registered in the structural formula DB 230, the character string representing the mother nucleus of the compound Mr is not detected.

  In addition, the character string showing the mother nucleus of the detected compound Mr is memorize | stored in the mother nucleus comparison table 1100 shown in below-mentioned FIG. 11, for example.

  The extraction unit 703 has a partial structure serving as a substituent of each compound from the remaining character strings excluding the character string representing the mother nucleus of each compound among the compound names of each compound in the compound groups M1 to MR. It has a function of extracting a character string representing a name. In addition, the extraction unit 703 selects the bonding position of the substituent that is bonded to the mother nucleus of each compound from the remaining character strings excluding the character string representing the mother nucleus of each compound among the compound names of each compound. You may decide to extract the character string to represent.

  Here, in the substitution nomenclature, the substituent of the compound is described in the form of “bonding position-substituent”, for example. Therefore, first, the extraction unit 703 divides the remaining character string of the compound name Nr, excluding the character string representing the mother nucleus of the compound Mr, into a “number-character string” pair. For character strings, the part enclosed in parentheses is also a single character string. Then, the extracting unit 703 extracts each set of character strings as the names of the first to m-th substituents in order from the top. In addition, the extraction unit 703 extracts each set of numbers as the binding positions of the first to m-th substituents in order from the top.

  When the character string representing the jth substituent includes a multiple prefix, the character string representing the binding position of the mother nucleus to which the jth substituent is bound is, for example, “number, number-character string”. In this way, the number before the hyphen (-) may be separated by a comma (,). Here, the multiple prefix is a prefix indicating the number of substituents before the name of the substituent.

  For example, “di” is a multiple prefix indicating that there are two substituents. “Tori” is a multiple prefix indicating that there are three substituents. In this case, the extraction unit 703 divides the remaining character string excluding the character string representing the mother nucleus in the compound name Nr, for example, with “number, number-character string” as one set. That is, the extraction unit 703 extracts “number, number −” as a character string representing the binding position of the mother nucleus to which the jth substituent is bonded.

  In addition, when the character string representing the substituent includes a multiple prefix, the extraction unit 703 expands the character string representing the binding position of the mother nucleus to which the substituent is bound and the character string representing the substituent. You may decide. Here, expansion is to decompose a plurality of substituents that have been aggregated using a multiple prefix into respective substituents.

  Specifically, for example, the extraction unit 703 converts “,” of “number,” included in the character string indicating the binding position of the mother nucleus to which the substituent is bonded to “−”. Then, the extraction unit 703 divides the converted character string obtained by converting “,” into “−” for each “number-”, and the second and subsequent “number-” among the “number-” after the division. "-" Is added to the head of "."

  As a result, the first “number-” is the binding position of the mother nucleus to which the first substituent is bonded. Further, the second and subsequent “-numbers-” are the bonding positions of the mother nucleus to which the second and subsequent substituents are bonded. In addition, the extraction unit 703 deletes the multiple prefix from the character string representing the substituent, and inserts the character string after the deletion between “-” (between consecutive hyphens). That is, the character string representing the substituent is a character string obtained by deleting the multiple prefix from the character string representing the substituent before expansion. An example of development will be described later with reference to FIGS. 9 and 10.

  In addition, the character string showing the substituent of the extracted compound Mr is memorize | stored in the substituent comparison table 1700 shown in below-mentioned FIG. 17, for example. Moreover, the character string showing the coupling | bonding position of each substituent couple | bonded with the mother nucleus of the extracted compound Mr is memorize | stored in the mother nucleus comparison table 1100 and the substituent comparison table 1700, for example.

  The specifying unit 704 has a function of referring to the structural formula DB 230 and specifying the type of structure of the mother nucleus corresponding to the character string representing the mother nucleus of each detected compound. Specifically, for example, the specifying unit 704 has a structure in which a character string representing the mother nucleus of the compound Mr is set in the compound name field from the structural formula information 510-1 to 510-K in the structural formula DB 230. The formula information 510-k is specified. Then, the specifying unit 704 specifies the type of compound set in the compound type field of the structural formula information 510-k. Thereby, the type of the structure of the compound representing the mother nucleus of the compound Mr can be specified. The type of the structure of the mother nucleus of the specified compound Mr is stored in the mother nucleus comparison table 1100, for example.

  Further, the specifying unit 704 has a function of referring to the structural formula DB 230 to specify the number of elements of a specific element included in the structural formula of the mother nucleus corresponding to the character string representing the mother nucleus of each detected compound. Have. Here, the specific element is, for example, carbon, nitrogen, oxygen, sulfur, phosphorus, halogen or the like. In addition, the element symbol of the element as the specific element is stored in a storage device such as the ROM 302, the RAM 303, the magnetic disk 305, and the optical disk 307, for example.

  In the following description, “carbon” will be described as an example of the specific element. Specifically, for example, the specifying unit 704 has a structure in which a character string representing the mother nucleus of the compound Mr is set in the compound name field from the structural formula information 510-1 to 510-K in the structural formula DB 230. The formula information 510-k is specified. Next, the specifying unit 704 specifies the structural formula set in the structural formula field of the structural formula information 510-k. Then, the specifying unit 704 specifies the number of carbon elements included in the specified structural formula. Thereby, the carbon number contained in the structural formula of the compound representing the mother nucleus of the compound Mr can be specified. The number of carbon atoms of the mother nucleus of the specified compound Mr is stored in, for example, the mother nucleus comparison table 1100.

  The identifying unit 704 may identify the number of carbon atoms included in the structural formula of the substituent corresponding to the character string representing the substituent of each extracted compound with reference to the structural formula DB 230. Specifically, for example, the specifying unit 704 sets a character string representing the j-th substituent of the compound Mr from the structural formula information 520-1 to 520-P in the structural formula DB 230 in the compound name field. The structural formula information 520-p is specified. Next, the specifying unit 704 specifies the structural formula set in the structural formula field of the structural formula information 520-p. Then, the specifying unit 704 specifies the number of carbon elements included in the specified structural formula. Thereby, the carbon number contained in the structural formula of the compound representing the j-th substituent parent nucleus of the compound Mr can be specified. The number of carbon atoms of the j-th substituent of the identified compound Mr is stored in, for example, the substituent comparison table 1700.

  The specifying unit 704 may specify the number of substituents of each compound in the compound groups M1 to MR based on the extracted extraction result. For example, when the first to m-th substituents are extracted as substituents bonded to the mother nucleus of the compound Mr, the specifying unit 704 specifies the number of substituents “m” of the compound Mr. Note that the number of substituents of the identified compound Mr is stored, for example, in the mother nucleus comparison table 1100.

  The classification unit 705 has a function of classifying the compound groups M1 to MR. Specifically, for example, the classification unit 705 may classify the compound groups M1 to MR for each set in which compounds having common characteristics are collected.

  The classification unit 705 has a function of classifying the compound groups M <b> 1 to MR based on a character string representing the detected nucleus of each compound. Specifically, for example, the classification unit 705 classifies the compound groups M1 to MR for each set of compounds having the same character string representing the mother nucleus. Thereby, compounds having the same mother nucleus representing the partial structure serving as the basis of the compounds can be classified.

  Hereinafter, (Classification Example 1) to (Classification Example 6) representing specific processing contents of the classifying unit 705 that classifies a compound group having the same character string representing the mother nucleus more finely will be described.

(Classification example 1)
The classifying unit 705 may further classify the compound groups M1 to MR based on the character string representing the extracted substituent of each compound. Specifically, for example, the classification unit 705 may classify the compound groups M1 to MR for each set of compounds having the same character string representing the mother nucleus and the same character string representing the substituent. This makes it possible to classify compounds having the same compound nucleus and the same substituents representing the partial structure used for compound lineage and nomenclature. In addition, the substituent used as the comparison object of a character string is the jth substituent of each compound, for example.

(Classification example 2)
The classification unit 705 may further classify the compound groups M1 to MR based on the number of substituents of each identified compound. Specifically, for example, the classification unit 705 may classify the compound groups M1 to MR for each set of compounds having the same character string representing the mother nucleus and the same number of substituents. Thereby, compounds having the same mother nucleus and the same number of substituents can be classified.

  The classifying unit 705 may classify the compound groups M1 to MR for each set of compounds having the same character string representing the mother nucleus and having a difference in the number of substituents within a predetermined number α. Thereby, compounds having the same mother nucleus and a difference in the number of substituents within a predetermined number α can be classified. The predetermined number α is set to “α = 1”, “α = 2”, or the like, for example. The predetermined number α may be set in advance and stored in a storage device such as the ROM 302, the RAM 303, the magnetic disk 305, and the optical disk 307, for example.

(Classification example 3)
The classification unit 705 may further classify the compound groups M1 to MR based on a character string that represents the bonding position of the substituent of each compound. Specifically, for example, the classification unit 705 includes the compound groups M1 to M3 for each set of compounds having the same character string representing the mother nucleus and the same character string representing the bonding position of the substituent of each compound that binds to the mother nucleus. The MR may be classified. Thereby, compounds having the same mother nucleus and the same bonding position of each substituent can be classified.

(Classification example 4)
The classifying unit 705 may further classify the compound groups M1 to MR based on the type of structure of the mother nucleus of each identified compound. Here, the type of structure of the mother nucleus represents the type of molecular structure of the compound representing the mother nucleus. Examples of the structure of the mother nucleus include straight chain hydrocarbons, aromatic hydrocarbons, and alicyclic hydrocarbons.

  Specifically, for example, the classification unit 705 performs the first collection of compounds having the same character string representing the mother nucleus and the second set of compounds having different character strings representing the mother nucleus and the same type of structure of the mother nucleus. The compound groups M1 to MR may be classified into sets. Accordingly, it is possible to classify compounds having the same mother nucleus of the compound, and to classify compounds having different mother nuclei but the same type of structure of the mother nucleus. Note that compounds having the same mother nucleus have the same kind of mother nucleus.

(Classification example 5)
The classification unit 705 may further classify the compound groups M1 to MR based on the number of carbons included in the structural formula of the mother nucleus of each identified compound. Specifically, for example, the classification unit 705 differs from the first set of compounds having the same character string representing the mother nucleus with the same number of carbon atoms included in the structural formula of the mother nucleus. The compound groups M1 to MR may be classified into the second set of compounds. Thereby, it is possible to classify compounds having the same mother nucleus of the compound and also classify compounds having the same number of carbon atoms in the mother nucleus although the mother nucleus of the compound is different. Note that compounds having the same mother nucleus have the same carbon number.

  In addition, the classification unit 705 determines that the difference between the first set of compounds having the same character string representing the mother nucleus and the number of carbon atoms included in the structural formula of the mother nucleus is different from the predetermined number β. The compound groups M1 to MR may be classified into the second set of compounds. Thereby, the compounds having the same mother nucleus can be classified, and the compounds having different mother nuclei but having a difference in carbon number of the mother nucleus within a predetermined number β can be classified. The predetermined number β is set to “β = 3” or “β = 5”, for example. The predetermined number β may be set in advance and stored in a storage device such as the ROM 302, the RAM 303, the magnetic disk 305, and the optical disk 307, for example.

(Classification example 6)
The classifying unit 705 may further classify the compound groups M1 to MR based on the number of carbon atoms included in the structural formula of the substituent of each identified compound. Specifically, for example, the classification unit 705 classifies the compound groups M1 to MR for each set of compounds having the same character string representing the mother nucleus and the same number of carbon atoms included in the structural formula of the substituent. Also good. Thereby, compounds having the same mother nucleus and the same number of carbon atoms in the substituent can be classified. In addition, the substituent used as a comparison object of carbon number is, for example, the j-th substituent of each compound.

  Further, the classification unit 705 classifies the compound groups M1 to MR for each set of compounds having the same character string representing the mother nucleus and having a difference in the number of carbon atoms included in the structural formula of the substituent within a predetermined number γ. Also good. This makes it possible to classify compounds having the same mother nucleus and a difference in carbon number of substituents within a predetermined number γ. For example, the predetermined number γ is set to “γ = 3”, “γ = 5”, or the like. The predetermined number γ may be set in advance and stored in a storage device such as the ROM 302, the RAM 303, the magnetic disk 305, and the optical disk 307, for example.

  Further, the classification unit 705 may classify the compound groups M1 to MR by combining two or more classification examples from the above (Classification Example 1) to (Classification Example 6). For example, by combining (Category 1) and (Category 2), the classification unit 705 causes the set of compounds having the same character string representing the mother nucleus, the same character string representing the substituent, and the same number of substituents. The compound groups M1 to MR may be classified.

  Thereby, compounds having the same mother nucleus, the same substituents, and the same number of substituents can be classified. In addition, compounds having the same mother nucleus, the same substituent (at least one substituent), and different numbers of substituents can be classified. In addition, compounds having the same mother nucleus, the same number of substituents, and different substituents can be classified.

  In the above description, the case has been described in which the compound group having the same character string representing the mother nucleus is further classified, but the present invention is not limited to this. For example, the classification unit 705 includes at least the character string representing the mother nucleus, the structure type of the mother nucleus, the number of carbon atoms in the mother nucleus, the character string representing the substituent, the number of substituents, the bonding position of the substituent, and the number of carbon atoms of the substituent. You may decide to classify compound groups M1-MR for every set which put together the compound in which either is common.

  Next, a case where the compound groups M1 to MR are classified into a set in which the specific compounds of the compound groups M1 to MR and other compounds having characteristics common to the specific compounds are grouped will be described. Here, the specific compound is, for example, a compound having a basic structure among the compound groups M1 to MR. The compound serving as the basic structure is specified from the reception result of the reception unit 701, for example.

  The comparison unit 706 compares the character string representing the mother nucleus of a specific compound in the compound groups M1 to MR with the character string representing the mother nucleus of another compound different from the specific compound in the compound groups M1 to MR. It has the function to do. In this case, the classifying unit 705 may classify the compound groups M1 to MR based on the compared result of comparison.

  Specifically, for example, the classification unit 705 includes a compound group M1 into a set of compounds having the same character string representing a mother nucleus and a specific compound, and a set of compounds having different character strings representing a specific compound and a mother nucleus. Classify MR. This makes it possible to classify compounds having the same basic structure as the compound having the basic structure among the compound groups M1 to MR.

  Hereinafter, (Classification Example 7) to (Classification Example 12) representing specific processing contents of the classification unit 705 that further classifies compound groups having the same character string representing the specific compound and the mother nucleus will be described.

(Classification example 7)
The comparison unit 706 may further compare a character string representing a substituent of a specific compound with a character string representing a substituent of another compound. In this case, the classifying unit 705, for example, sets the first set of compounds having the same character string representing the mother nucleus and the same character string representing the substituent as the specific compound and the first set of compounds different from the first set of compounds. The compound groups M1 to MR may be classified into two sets. This makes it possible to classify the compounds having the same mother nucleus and the same substituents as the compounds having the basic structure in the compound groups M1 to MR.

  In addition, the substituent used as the comparison object of a character string is the jth substituent of a specific compound and the jth substituent of another compound, for example. When the jth substituent of the specific compound is a composite substituent, the comparison unit 706 includes a character string representing the jth substituent of the specific compound and the first to mth substituents of the other compounds. You may decide to compare with the character string showing the substituent used as a composite substituent. At this time, when there are a plurality of substituents serving as composite substituents among the first to m-th substituents of other compounds, among the plurality of substituents serving as composite substituents of the other compounds, The substituent having the maximum similarity with the character string representing the j-th substituent may be set as a comparison target.

  In addition, the classification unit 705 may select, for example, the second set of compound groups, the third set of compounds having the same character string representing the mother nucleus as the specific compound, and the fourth set of compounds different from the third set of compounds. You may decide to classify. This makes it possible to classify compounds having the same mother nucleus and different substituents from the compound groups M1 to MR in the basic structure.

(Classification example 8)
The comparison unit 706 may further compare the number of substituents of a specific compound with the number of substituents of another compound. In this case, for example, the classification unit 705 includes a first set of compounds having the same character string representing the nucleus and the same number of substituents as the specific compound, and a second set of compounds different from the first set of compounds. The compound groups M1 to MR may be classified. This makes it possible to classify the compounds having the same mother nucleus and the same number of substituents as the basic structure of the compound groups M1 to MR.

  In addition, the classification unit 705 may select, for example, the second set of compound groups, the third set of compounds having the same character string representing the mother nucleus as the specific compound, and the fourth set of compounds different from the third set of compounds. You may decide to classify. This makes it possible to classify the compounds having the same base nucleus and different numbers of substituents from the compound groups M1 to MR.

(Classification example 9)
The comparison unit 706 may further compare a character string that represents the bonding position of a substituent of a specific compound with a character string that represents the bonding position of a substituent of another compound. In this case, for example, the classification unit 705 may include a first set of compounds having the same character string representing the mother nucleus and a specific compound and the same bonding position of substituents, and a second set of compounds different from the first set of compounds. The compound groups M1 to MR may be classified into sets. Thereby, among the compound groups M1 to MR, compounds having the same mother nucleus and the same bonding position of substituents can be classified from the compounds having the basic structure.

  Further, the classification unit 705 divides the second set of compound groups into a third set of compounds having the same character string representing the mother nucleus as a specific compound, and a fourth set of compounds different from the third set of compounds. You may decide to classify. This makes it possible to classify compounds having the same mother nucleus and different substituent bonding positions from among the compound groups M1 to MR.

(Classification example 10)
The comparison unit 706 may further compare the type of the structure of the mother nucleus of a specific compound with the type of structure of the mother nucleus of another compound. In this case, the classification unit 705, for example, differs from the first set of compounds having the same character string representing the mother nucleus with the specific compound, the character string representing the specific compound and the mother nucleus, and the specific compound and the mother character. The compound groups M1 to MR may be classified into a second set having the same nuclear structure type.

  As a result, compounds having the same basic structure as the compound having the basic structure among the compound groups M1 to MR are classified, and the compound having the basic structure is different from the mother nucleus, but the type of structure of the mother nucleus is the basic structure. The same compounds as the compounds can be classified.

(Classification example 11)
The comparison unit 706 may further compare the number of carbons contained in the structural formula of the mother nucleus of a specific compound with the number of carbons contained in the structural formula of the mother nucleus of another compound. In this case, the classification unit 705, for example, differs from the first set of compounds having the same character string representing the mother nucleus with the specific compound, the character string representing the specific compound and the mother nucleus, and the specific compound and the mother character. The compound groups M1 to MR may be classified into a second set having the same number of carbon atoms in the nucleus.

  This classifies compounds having the same basic structure as the compound having the basic structure among the compound groups M1 to MR, and the compound having the basic structure in which the number of carbon atoms in the mother nucleus is different from the basic structure. The same compounds can be classified.

(Classification example 12)
The comparison unit 706 may further compare the number of carbons included in the structural formula of the substituent of a specific compound with the number of carbons included in the structural formula of the substituent of another compound. In this case, for example, the classification unit 705 may include a first set of compounds having the same character string representing the mother nucleus as the specific compound and the same number of substituent carbon atoms, and a second set of compounds different from the first set of compounds. The compound groups M1 to MR may be classified into sets. Thereby, among the compound groups M1 to MR, compounds having the same mother nucleus and the same number of carbon atoms of substituents as those of the basic structure can be classified.

  Further, the classification unit 705 divides the second set of compound groups into a third set of compounds having the same character string representing the mother nucleus as a specific compound, and a fourth set of compounds different from the third set of compounds. You may decide to classify. Thereby, among the compound groups M1 to MR, compounds having the same mother nucleus as the compounds having the basic structure and different substituent carbon numbers can be classified.

  The calculation unit 707 may calculate the degree of similarity representing the degree of similarity between a specific compound and another compound based on the compared result. Specifically, for example, when another compound has a common item value with a specific compound for a certain item, the calculation unit 707 adds the predetermined value to the similarity of the other compound to thereby calculate the other compound. The similarity may be calculated.

  Here, the item is, for example, a character string representing the mother nucleus, a character string representing the substituent, the number of substituents, the bonding position of the substituent, the type of structure of the mother nucleus, the number of carbons in the mother nucleus, the number of carbons in the substituent. Etc. The initial value of the similarity of other compounds is, for example, “0”. The predetermined value may be a value common to all items, or may be a value set for each item.

  More specifically, for example, when the character string representing the mother nucleus of another compound is the same as the specific compound, the calculation unit 707 adds “3” to the similarity of the other compound, When the type of structure of the mother nucleus is the same as that of a specific compound, “1” is added to the similarity of other compounds. The predetermined value is set in advance and stored in a storage device such as the ROM 302, the RAM 303, the magnetic disk 305, and the optical disk 307.

  The determination unit 708 has a function of determining whether or not the j-th substituent of the compound Mr is a composite substituent including another substituent, based on the extracted character string representing the j-th substituent of the compound Mr. As described above, in the compound name of the organic compound, the character string representing the composite substituent is, for example, enclosed in parentheses and angle brackets. Therefore, the determination unit 708 determines, for example, whether the character string representing the jth substituent of the compound Mr is a character string enclosed in parentheses or angle brackets, whereby the jth substituent is a composite substituent. It can be determined whether or not.

  The setting unit 709 has a function of setting a character string representing the jth substituent of the compound Mr to the compound name of the compound to be classified when it is determined that the jth substituent of the compound Mr is a composite substituent. Have. In this case, the detection unit 702 refers to the structural formula DB 230 to detect a character string representing the name of the partial structure serving as the mother nucleus of the compound from the set compound names of the compounds to be classified. It may be.

  As a result, a series of processes such as the extraction unit 703, the identification unit 704, the classification unit 705, and the like are recursively executed with the compound substituent including another substituent as a new classification target compound, and the compound substituent is converted into the compound substituent. The character string to be represented can be classified.

  However, when the second and subsequent layers, that is, character strings representing complex substituents are to be classified, the detection unit 702 selects, for example, the compound name of the substituent Cp from the structural formula DB 230. Then, the detection unit 702 specifies the number of characters t of the compound name of the selected substituent Cp. Next, the detection unit 702 determines whether the character string of t characters from the end of the compound name of the compound to be newly classified matches the compound name of the substituent Cp. Here, when it matches with the compound name of the substituent Cp, the detection unit 702 detects a character string of t characters from the end of the compound name of the compound to be newly classified as a character string representing the parent nucleus of the compound. To do.

  The classification unit 705 may create a mother nucleus comparison table for the compound groups M1 to MR. The mother nucleus comparison table is table data for comparing the characteristics of the mother nucleus of each compound Mr. Specifically, for example, for each set classified by the classification unit 705, the name of the mother nucleus of each compound Mr, the number of substituents, the bonding position of the substituent, the type of structure of the mother nucleus, the mother You may decide to create the mother nucleus comparison table which shows carbon number etc. of a nucleus.

  At this time, the classification unit 705 sorts the other compounds included in each set in descending order of the similarity with the specific compound based on the similarity of the other compound that represents the calculated similarity with the specific compound. Alternatively, the mother nucleus comparison table may be created. A specific example of the mother nucleus comparison table will be described later with reference to FIGS.

  The classification unit 705 may create a substituent comparison table for the compound groups M1 to MR. The substituent comparison table is table data for comparing the characteristics of the substituents of each compound Mr. Specifically, for example, the classification unit 705 creates, for each classified set, a substituent comparison table indicating the compound name, bond position, carbon number, and the like of the jth substituent of each compound Mr included in the set. You may decide.

  At this time, the classification unit 705 sorts the other compounds included in each set in descending order of the similarity with the specific compound based on the similarity of the other compound that represents the calculated similarity with the specific compound. You may decide to create the substituent comparison table. A specific example of the substituent comparison table will be described later with reference to FIGS.

  The creation unit 710 has a function of creating a comparison list of the compound groups M1 to MR. The comparison list is tabular data for comparing the characteristics of each compound Mr. Specifically, for example, the creation unit 710 may create a comparison list of the compound groups M1 to MR with reference to the mother nucleus comparison table and the substituent comparison table.

  At this time, based on the similarity of the other compound that represents the calculated degree of similarity with the specific compound, the creation unit 710 selects another compound included in each classified set as the degree of similarity with the specific compound. A comparison list sorted in descending order may be created. A specific example of the comparison list will be described later with reference to FIGS.

  The output unit 711 has a function of outputting the classified classification results. Specifically, for example, the output unit 711 may output the storage contents of the created mother nucleus comparison table and the storage contents of the substituent comparison table. The output unit 711 may output the created comparison list.

  Examples of the output format of the output unit 711 include display on the display 309, print output to a printer (not shown), and transmission to an external computer via the I / F 308. The external computer is, for example, the client apparatus 201 that is the transmission source of text data representing the compound name of each compound in the compound groups M1 to MR. Alternatively, the data may be stored in a storage area such as the RAM 303, the magnetic disk 305, and the optical disk 307.

(Transition example of stored contents of the division table 800)
Next, transition examples of the storage contents of the division table 800 will be described with reference to FIGS. The division table 800 reflects the detection result of the detection unit 702 and the extraction result of the extraction unit 703. As a result, according to the division table 800, it is possible to determine the character string representing the parent nucleus of the i-th layer, the character string representing the j-th substituent, and the binding position.

  8 to 10 are explanatory diagrams illustrating transition examples of storage contents of the division table 800. FIG. In FIG. 8, the division table 800 has fields for compound ID and compound name. By setting information in each field, compound name information of each compound Mr is stored as a record. Here, the compound ID is an identifier of the compound Mr. The compound name is the name of the compound Mr.

  In (8-1) of FIG. 8, as a result of setting compound names N1 to N10 of compounds M1 to M10 in each field, compound name information 800-1 to 800-10 is stored as a record. The compound names N1 to N10 of the compounds M1 to M10 are received by the receiving unit 701 as the compound names of the compounds to be classified.

  In (8-2) of FIG. 8, the detection unit 702 detects a character string representing the mother nucleus of the first layer of each of the compounds M1 to M10 from the compound names N1 to N10. A delimiter in the first layer is inserted in .about.N10. Here, the delimiter at the i-th layer is a symbol inserted immediately before the character string representing the mother nucleus of the i-th layer, and is “/ i /”, for example. According to the delimiter of the i-th layer, a character string representing the mother nucleus of the i-th layer can be identified from the compound name Nr.

  For example, from the compound name N1 “2- (3-methyl-4-hydroxyphenyl) propane” of the compound M1, the character string “propane” representing the mother nucleus of the first layer of the compound M1 is detected. A delimiter “/ 1 /” in the first layer is inserted immediately before “propane”.

  When the character string representing the mother nucleus of the i-th layer of the compound Mr is not detected, for example, the character string representing the mother nucleus of the i-th layer is not detected in association with the compound name Nr of the compound Mr. An unknown flag indicating this is stored in a storage device such as the RAM 303, the magnetic disk 305, and the optical disk 307.

  In (8-3) of FIG. 9, the detection unit 702 detects a character string representing the parent nucleus of the second hierarchy of each of the compounds M1 to M10 from each of the compound names N1 to N10. A delimiter in the second layer is inserted in .about.N10.

  For example, as a result of detection of the character string “phenyl” representing the mother nucleus of the second layer of the compound M1 from the compound name N1 “2- (3-methyl-4-hydroxyphenyl) propane” of the compound M1, the compound name A delimiter “/ 2 /” in the second hierarchy is inserted immediately before “phenyl” in the compound name of information 800-1.

  In (8-4) of FIG. 9, the extraction unit 703 converts “,” in “numeric character, numeral −” of the character string representing the substituent including the multiple prefix among the compound names M4 and M7 to “−”. Then, “-” is inserted immediately before the second number of “number, number-”. For example, “,” of “2,3-” in the compound name including the multiple prefix of the compound name information 800-4 is converted to “−”, and the second number “3” of “2,3-” is converted. “-” Is inserted at the beginning.

  In (8-5) of FIG. 10, the extraction unit 703 deletes the multiple prefix from the character string representing the substituent including the multiple prefix of the compound names M4 and M7, and deletes the multiple prefix. A character string is inserted between “-”. For example, the character string after deletion in which the multiple prefix “di” is deleted from the character string “dimethyl” representing the substituent including the multiple prefix of the compound name M4 in the compound name information 800-4, and the multiple prefix is deleted. "Methyl" is inserted between "-". Thereby, the bonding position of the substituent containing the multiple prefix can be divided.

  In (8-6) of FIG. 10, the extraction unit 703 extracts character strings representing the first and second hierarchy substituents of the compounds M1 to M10 from the compound names N1 to N10. Delimiters are inserted in the compound names N1 to N10. Here, the delimiter symbol is a symbol inserted immediately after a character string representing a substituent in the i-th layer, and is, for example, “//”. According to the delimiter, it is possible to identify a character string representing the i-th layer substituent from the compound name Nr.

  For example, as a result of detecting the character string “methyl” representing the first substituent in the second layer of the compound M1 from the compound name N1 “2- (3-methyl-4-hydroxyphenyl) propane” of the compound M1. , “/” Is inserted immediately after “methyl”. Further, as a result of detecting the character string “hydroxy” representing the second substituent of the second layer of the compound M1, a delimiter “//” is inserted immediately after “hydroxy”.

  If the character string representing the j-th substituent in the i-th layer of the compound Mr is not extracted, for example, a character string representing the j-th substituent in the i-th layer is associated with the compound name Nr of the compound Mr. An unknown flag indicating non-extraction is stored in a storage device such as the RAM 303, the magnetic disk 305, and the optical disk 307.

  According to the division table 800, it is possible to determine the character strings representing the first and second layer mother nuclei, the character strings representing the first and second layer jth substituents, and the bonding positions of the compounds M1 to M10. it can. However, the “number-” immediately before the first substituent in each hierarchy is the bonding position of the first substituent bonded to the mother nucleus. Further, “-number-” is the bonding position of the second and subsequent substituents bonded to the mother nucleus.

  For example, according to the compound name information 800-1, the character string “propane” representing the first nucleus of the compound M1 and the binding position “3-methyl-4-hydroxyphenyl” of the first hierarchy compound substituent “3-methyl-4-hydroxyphenyl” 2 "can be discriminated. In addition, the character string “phenyl” representing the mother nucleus of the second hierarchy of the compound M1, the character string “methyl” representing the first substituent of the second hierarchy and the bonding position “3”, the second substituent of the second hierarchy The character string “hydroxy” and the bonding position “4” can be discriminated.

(Transition example of stored contents of mother nucleus comparison table)
Next, a transition example of the storage contents of the mother nucleus comparison table based on the storage contents of the division table 800 shown in (8-6) of FIG. 10 will be described with reference to FIGS. In the following description, the case where the compound M1 is designated as the compound having the basic structure among the compounds M1 to M10 will be described as an example.

  FIGS. 11-16 is explanatory drawing which shows the example of a change of the memory content of a mother nucleus comparison table. In FIG. 11, the mother nucleus comparison table 1100 includes a compound ID, a hierarchical name, a mother nucleus compound name, the same flag, a bonding position, the same flag, the number of substituents, the same flag, the number of mother carbon, the same flag, the type, and the same flag. Field. By setting information in each field, mother nucleus comparison information for each of the compounds M1 to M10 is stored as a record.

  Here, the compound ID is an identifier of the compound Mr. The hierarchy name is the name of the i-th hierarchy. For example, the name of the first hierarchy is “first”. The compound name of the mother nucleus is the name of the compound that represents the mother nucleus of the i-th layer of the compound Mr. The same flag is a flag indicating whether or not the compound name of the mother nucleus is the same as the compound having the basic structure. The same flag is “0” in the initial state, and “1” is set when it is the same as the compound serving as the basic structure.

  The bonding position is the bonding position of the first to m-th substituents bonded to the i-th layer mother nucleus of the compound Mr. The same flag is a flag indicating whether or not the bonding positions of the first to m-th substituents bonded to the mother nucleus are the same as the compound serving as the basic structure. The number of substituents is the number of substituents bonded to the mother nucleus in the i-th layer of the compound Mr. The same flag is a flag indicating whether or not the number of substituents bonded to the mother nucleus is the same as that of the compound having the basic structure.

  The number of carbon atoms in the nucleus is the number of carbon atoms contained in the structural formula of the nucleus in the i-th layer of the compound Mr. The same flag is a flag indicating whether or not the number of carbon atoms contained in the structural formula of the mother nucleus is the same as that of the compound having the basic structure. The type is the type of the structure of the mother nucleus in the i-th layer of the compound Mr. The same flag is a flag indicating whether or not the type of structure of the mother nucleus is the same as the compound that is the basic structure.

  In FIG. 11, the classifying unit 705 refers to the division table 800 shown in (8-6) of FIG. 10, and sets the compound names of the mother nuclei in the first hierarchy of the compounds M1 to M10. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of each substituent in the first layer that binds to the parent nucleus of the first layer of the compounds M1 to M10.

  In FIG. 12, the classification unit 705 sets the number of substituents that are bonded to the parent nucleus of the first layer of the compounds M <b> 1 to M <b> 10 specified by the specifying unit 704. In addition, the classification unit 705 sets the number of carbons included in the structural formula of the mother nucleus of the first layer of the compounds M1 to M10 specified by the specifying unit 704. In addition, the classification unit 705 sets the type of the structure of the mother nucleus of the first layer of the compounds M1 to M10 specified by the specifying unit 704.

  In FIG. 13, based on the comparison result compared by the comparing unit 706 by the classifying unit 705, the same flag of the compounds M1 to M5 in which the compound name of the mother nucleus in the first hierarchy is the same as the compound M1 as the basic structure Is set to “1”. Further, based on the comparison result compared by the classification unit 705, the same flag of the compounds M1 to M5 in which the bonding position of each substituent bonded to the parent nucleus of the first hierarchy is the same as the compound M1 as the basic structure Is set to “1”.

  In addition, based on the comparison result compared by the classification unit 705, the same flag of the compounds M1 to M5 and M8 to M10 in which the number of substituents bonded to the mother nucleus of the first hierarchy is the same as the compound M1 as the basic structure Is set to “1”. Further, based on the comparison result compared by the classification unit 705, the number of carbons included in the structural formula of the mother nucleus of the first hierarchy is set to the same flag of the compounds M1 to M5 that are the same as the compound M1 that is the basic structure. “1” is set. Further, based on the comparison result compared by the classification unit 705, “1” is set in the same flag of the compounds M1 to M9 in which the type of the structure of the mother nucleus in the first layer is the same as the compound M1 as the basic structure. Is set.

  In FIG. 14, the classifying unit 705 refers to the division table 800 and sets the compound names of the mother nuclei in the second hierarchy of the compounds M1 to M10. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of each substituent in the second hierarchy that binds to the parent nucleus of the second hierarchy of the compounds M1 to M10.

  In FIG. 15, the classification unit 705 sets the number of substituents that are bonded to the parent nucleus of the second hierarchy of the compounds M <b> 1 to M <b> 10 specified by the specifying unit 704. In addition, the classification unit 705 sets the number of carbons included in the structural formula of the parent nucleus of the second hierarchy of the compounds M1 to M10 specified by the specifying unit 704.

  In FIG. 16, based on the comparison result compared by the classification unit 705 by the classification unit 705, the same flag of the compounds M1 to M10 in which the compound name of the parent nucleus in the second hierarchy is the same as the compound M1 as the basic structure Is set to “1”. Further, based on the comparison result compared by the classification unit 705, the bonding positions of the substituents bonded to the parent nucleus of the second hierarchy are the same as those of the compounds M1, M6 to M10 in which the bonding positions of the compounds M1 that are the basic structure are the same. “1” is set in the same flag.

  In addition, based on the comparison result compared by the classification unit 705, the same flag of the compounds M1, M2, M6 to M10 in which the number of substituents bonded to the mother nucleus of the second hierarchy is the same as the compound M1 as the basic structure Is set to “1”. In addition, based on the comparison result compared by the classification unit 705, the number of carbons included in the structural formula of the parent nucleus in the second hierarchy is set to the same flag of the compounds M1 to M10 that are the same as the compound M1 that is the basic structure. “1” is set.

  Here, the classification unit 705 may classify the compounds M1 to M10 to be classified based on the stored contents of the nucleus comparison table 1100. Here, compounds M1 to M5 in which the compound name, bonding position, number of substituents, number of carbon atoms and type of mother nucleus in the first layer are the same as the compound M1 as the basic structure, and other compounds M6 to M10 are used. And is classified.

(Transition example of the contents of the substituent comparison table)
Next, transition examples of the storage contents of the substituent comparison table based on the storage contents of the division table 800 shown in (8-6) of FIG. 10 will be described with reference to FIGS.

  FIGS. 17-21 is explanatory drawing which shows the example of a transition of the memory content of a substituent comparison table. In FIG. 17, the substituent comparison table 1700 has fields of compound ID, hierarchical name, compound name of the j-th substituent, the same flag, a bonding position, the same flag, the number of substituent carbon atoms, and the same flag. By setting information in each field, substituent comparison information for each of the compounds M1 to M10 is stored as a record.

  Here, the compound ID is an identifier of the compound Mr. The hierarchy name is the name of the i-th hierarchy. The compound name of the j-th substituent is the name of the compound representing the j-th substituent in the i-th layer of the compound Mr. The same flag is a flag indicating whether or not the compound name of the j-th substituent is the same as the compound having the basic structure.

  The bonding position is the bonding position of the j-th substituent bonded to the mother nucleus in the i-th layer of the compound Mr. The same flag is a flag indicating whether or not the bonding position of the jth substituent is the same as that of the compound serving as the basic structure. The number of carbon atoms in the substituent is the number of carbon atoms included in the structural formula of the j-th substituent in the i-th layer of the compound Mr. The same flag is a flag indicating whether or not the number of carbon atoms contained in the structural formula of the j-th substituent is the same as that of the compound having the basic structure.

  The determination of each identical flag is performed by comparing the jth substituent of the compound M1 serving as the basic structure with the jth substituent of each of the compounds M2 to M10.

  In FIG. 17, the classification unit 705 refers to the partition table 800 shown in (8-6) of FIG. 10 to set the compound name of the first substituent in the first layer of the compounds M1 to M10. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of the first substituent that bonds to the parent nucleus of the first layer of the compounds M1 to M10. However, when the jth substituent is a composite substituent, “compound” is set in the compound name field of the jth substituent.

  In addition, the classifying unit 705 sets the compound name of the second substituent in the first layer of the compounds M6 and M7. In addition, the classification unit 705 refers to the partition table 800 to set the bonding position of the second substituent that bonds to the parent nucleus of the first hierarchy of the compounds M6 and M7. In addition, the classification unit 705 sets the compound name of the third substituent in the first layer of the compound M7. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of the third substituent bonded to the parent nucleus of the first layer of the compound M7.

  In FIG. 18, the classification unit 705 sets the number of carbon atoms included in the structural formula of the first substituent in the first layer of the compounds M <b> 1 to M <b> 10 specified by the specifying unit 704. In addition, the classification unit 705 sets the number of carbon atoms included in the structural formula of the second substituent in the first layer of the identified compounds M6 and M7. In addition, the classification unit 705 sets the number of carbon atoms included in the structural formula of the third substituent in the first layer of the specified compound M7.

  In FIG. 19, based on the comparison result compared by the classification unit 705 by the classification unit 705, the compounds M1 to M5 in which the compound name of the first substituent in the first hierarchy is the same as the compound M1 as the basic structure “1” is set in the same flag of M7 to M10. In addition, based on the comparison result compared by the classification unit 705, the bonding positions of the first substituent bonded to the parent nucleus of the first hierarchy are the same as those of the compounds M1 to M5 that are the same as the compound M1 serving as the basic structure. “1” is set in the flag. In addition, based on the comparison result compared by the classification unit 705, the compounds M1, M2, and M7 in which the number of carbon atoms included in the structural formula of the first substituent in the first hierarchy is the same as the compound M1 that is the basic structure. “1” is set in the same flag of .about.M10.

  In FIG. 20, the classification unit 705 refers to the partition table 800 shown in (8-6) of FIG. 10, and sets the compound names of the first substituents in the second hierarchy of the compounds M1 to M10. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of the first substituent that bonds to the parent nucleus of the second hierarchy of the compounds M1 to M10. In addition, the classification unit 705 sets the number of carbon atoms included in the structural formula of the first substituent in the second layer of the compounds M1 to M10 specified by the specifying unit 704.

  In addition, the classification unit 705 refers to the division table 800 to set the compound name of the second substituent of the second hierarchy of the compounds M1 to M10. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of the second substituent that bonds to the parent nucleus of the second hierarchy of the compounds M1 to M10. Further, the classification unit 705 sets the number of carbon atoms included in the structural formula of the second substituent of the second hierarchy of the identified compounds M1 to M10.

  Further, the classification unit 705 refers to the division table 800 to set the compound name of the third substituent in the second hierarchy of the compounds M3 to M5. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of the third substituent that bonds to the parent nucleus of the second hierarchy of the compounds M3 to M5. In addition, the classification unit 705 sets the number of carbon atoms included in the structural formula of the third substituent of the second hierarchy of the specified compounds M3 to M5.

  In addition, the classification unit 705 refers to the division table 800 to set the compound name of the fourth substituent in the second layer of the compound M4. In addition, the classification unit 705 refers to the division table 800 to set the bonding position of the fourth substituent that bonds to the parent nucleus of the second layer of the compound M4. In addition, the classification unit 705 sets the number of carbon atoms included in the structural formula of the fourth substituent in the second layer of the specified compound M4.

  In FIG. 21, based on the comparison result compared by the comparing unit 706 by the classifying unit 705, the compounds M1 to M4 in which the compound name of the first substituent in the second hierarchy is the same as the compound M1 as the basic structure “1” is set in the same flag of M6 to M10. Further, based on the comparison result compared by the classification unit 705, compounds M1, M3, and M5 in which the bonding position of the first substituent bonded to the parent nucleus of the second hierarchy is the same as the compound M1 that is the basic structure. “1” is set in the same flag of .about.M10. In addition, based on the comparison result compared by the classification unit 705, the number of carbon atoms contained in the structural formula of the first substituent in the second hierarchy is the same as that of the compounds M1 to M10 that are the same as the compound M1 that is the basic structure. “1” is set in the flag.

  Further, based on the comparison result compared by the classification unit 705, the same flag of the compounds M1 to M3 and M5 to M10 in which the compound name of the second substituent in the second hierarchy is the same as the compound M1 as the basic structure Is set to “1”. Further, based on the comparison result compared by the classification unit 705, compounds M1 to M3, M5 in which the bonding position of the second substituent bonded to the parent nucleus of the second hierarchy is the same as the compound M1 as the basic structure “1” is set in the same flag of .about.M10.

  Further, based on the comparison result compared by the classification unit 705, compounds M1 to M3, M5 in which the carbon number contained in the structural formula of the second substituent in the second hierarchy is the same as the compound M1 as the basic structure “1” is set in the same flag of .about.M10.

  If the information set in the fields in the nucleus comparison table 1100 and the substituent comparison table 1700 is unknown, information indicating that the information in the field is unknown, for example, a character string “unknown” It may be set to. Specifically, for example, when an unknown flag indicating that the character string representing the mother nucleus of the i-th layer of the compound Mr is not detected is stored in the storage device, the compound Mr in the mother nucleus comparison table 1100 is stored. "Unknown" is set in the compound name field of the mother nucleus of the first hierarchy of

(Specific example of comparison list)
Next, specific examples of a comparison list of compounds M1 to M10 to be classified will be described with reference to FIGS. The comparison list is displayed on, for example, the display 309 of the compound classification device 100 or the display (not shown) of the client device 201.

  22 and 23 are explanatory diagrams showing specific examples of the comparison list. 22 and 23, a comparison list 2200 is table data for comparing characteristics of the compounds M1 to M10 to be classified. The comparison list 2200 is created by the creation unit 710 by merging the mother nucleus comparison table 1100 shown in FIGS. 13 and 16 and the substituent comparison table 1700 shown in FIGS. 19 and 21. .

  In FIG. 22, the comparison list 2200 includes the compound names of the first-tier mother nuclei of each of the compounds M1 to M10, the position of each substituent bonded to the mother nucleus, the number of substituents bonded to the mother nucleus, and the carbon of the mother nucleus. Number and type of structure of mother nucleus are shown. Here, the compounds M1 to M10 to be classified are compounds M1 to M1 whose compound name, bonding position, number of substituents, number of parent carbon atoms and type of the first layer mother nucleus are the same as those of the compound M1 as the basic structure. It is classified into M5 and other compounds M6 to M10.

  In FIG. 23, the comparison list 2200 includes the compound names of the mother nuclei in the second hierarchy of the compounds M1 to M10, the bonding positions of the substituents bonded to the mother nuclei, the number of substituents bonded to the mother nuclei, the carbon of the mother nuclei. The number, the compound name of the first to fourth substituents, the bonding position of the first to fourth substituents bonded to the mother nucleus, and the number of carbon atoms of the first to fourth substituents are shown. Further, the comparison list 2200 includes compound names of the second and third substituents in the first hierarchy of each of the compounds M1 to M10, bonding positions of the second and third substituents bonded to the mother nucleus, and second, third. The number of carbons of the substituent is shown.

  In the comparison list 2200, the compounds M1 to M10 are sorted in descending order of similarity to the compound M1 that is the basic structure. Specifically, the compounds M2 to M10 are sorted in descending order of the number of items that are the same as those of the compound M1 among the compound names, bonding positions, the number of substituents, the number of parent carbons, and the type of the first layer mother nucleus. . In addition, among the item values of each item, the item value that is the same as the compound M1 as the basic structure is highlighted.

  According to the comparison list 2200, the characteristics of the compounds M1 to M10 to be classified can be compared. In addition, since compound groups having the same compound name in the first layer mother nucleus are classified and displayed, it is easy to determine the similarity or difference between compounds having the same mother nucleus as the basis of the compound. In addition, since the item value that is the same as the compound M1 that is the basic structure is highlighted, it is easy to determine the similarity and difference between the items of the compound M1 and each of the compounds M2 to M10.

  Further, according to the comparison list 2200, the mother nucleus of the first layer of the basic compound M1 is “propane”. However, even if the first nucleus is “ethane” or “pentane”, It can be seen that it can be used instead. Moreover, it turns out that each compound M1-M10 has a hydrophobic phenyl group and a hydrophilic hydroxy group in common. Although not shown, since the character string “unknown” is set in a field where the information to be set is unknown, for example, the presence of an unknown compound included in the group of compounds to be classified or the compound name It becomes easy to notice mistakes.

(Example of comparison list processing)
Next, processing examples of the comparison list 2200 shown in FIGS. 22 and 23 will be described. FIG. 24 is an explanatory diagram of a processing example of the comparison list. 24, the comparison list 2400 is obtained by processing the comparison list 2200 shown in FIGS.

  In the comparison list 2400, the mother nucleus indicates the compound name of the first layer mother nucleus of each of the compounds M1 to M10 and the bonding position of the first substituent that is bonded to the mother nucleus. For the compounds M6 and M7, the bonding positions of the second and third substituents bonded to the mother nucleus of the first layer are also shown. The type indicates the type of structure of the mother nucleus in the first hierarchy.

  The difference from the basic structure of the mother nucleus portion indicates a difference from the first nucleus of the compound M1 serving as the basic structure. Specifically, the characteristics of the mother nucleus of the first hierarchy of each of the compounds M1 to M10 are shown. About the compounds M2-M5 without a difference with the compound M1, the same content as the compound M1 is shown.

  The difference from the basic structure of the mother nucleus part of the second hierarchy indicates a difference from the mother nucleus of the second hierarchy of the compound M1 serving as the basic structure. Specifically, the characteristics of the mother nucleus of the second hierarchy of each of the compounds M1 to M10 are shown. The difference from the basic structure of the substituent portion of the second hierarchy indicates the difference from the substituent of the second hierarchy of the compound M1 that is the basic structure. In addition, among the item values of each item in the comparison list 2400, an item value that is the same as the compound M1 as the basic structure is highlighted.

  According to the comparison list 2400, since the related items such as the compound name of the mother nucleus and the bonding position of each substituent bonded to the mother nucleus are displayed together in one item, the comparison list shown in FIG. 22 and FIG. Compared to 2200, it becomes easier to compare the characteristics of the compounds M1 to M10 to be classified.

(Compound classification processing procedure of the compound classification apparatus 100)
Next, the compound classification processing procedure of the compound classification apparatus 100 will be described. FIG. 25 is a flowchart showing an example of a compound classification processing procedure of the compound classification device 100. In the flowchart of FIG. 25, first, the compound classification apparatus 100 determines whether or not the compound name groups N1 to NR of the compound groups M1 to MR to be classified are received (step S2501).

  Here, the compound classification device 100 waits to receive the compound name groups N1 to NR of the compound groups M1 to MR (step S2501: No). When the compound classification apparatus 100 receives the compound name groups N1 to NR of the compound groups M1 to MR (step S2501: Yes), the compound classification apparatus 100 registers the compound name groups N1 to NR in the division table 800 (step S2502). In the following description, among the compound groups M1 to MR, the compound M1 is a compound having a basic structure.

  Next, the compound classification device 100 reads the structural analysis rule DB 220 (step S2503). Then, the compound classification device 100 sets “r” of the compound Mr to “r = 1” (step S2504), and selects the compound name Nr of the compound Mr from the division table 800 (step S2505).

  Next, the compound classification device 100 executes a compound name division process for the selected compound name Nr (step S2506). The compound classification device 100 increments “r” of the compound Mr (step S2507), and determines whether “r” is greater than “R” (step S2508).

  If “r” is equal to or less than “R” (step S2508: NO), the process returns to step S2505. On the other hand, when “r” becomes larger than “R” (step S2508: Yes), the compound classification device 100 executes a mother nucleus comparison table creation process for creating a mother nucleus comparison table 1100 (step S2509).

  Next, the compound classification device 100 executes a substituent comparison table creation process for creating a substituent comparison table 1700 (step S2510). Then, the compound classification device 100 classifies the compound groups M1 to MR based on the same flag of each item in the mother nucleus comparison table 1100 (step S2511).

  Next, the compound classification device 100 merges the created mother nucleus comparison table 1100 and the substituent comparison table 1700 based on the classified classification result to create a comparison list (step S2512). Then, the compound classification device 100 outputs the created comparison list (step S2513), and ends a series of processes according to this flowchart.

  Thereby, the comparison list for comparing the characteristics of the compounds M1 to MR to be classified can be output. In step S2513, the compound classification device 100 may output the storage contents of the mother nucleus comparison table 1100 and the storage contents of the substituent comparison table 1700.

<Specific treatment procedure for compound name separation treatment>
Next, a specific processing procedure of the compound name division processing shown in step S2506 in FIG. 25 will be described. FIG. 26 is a flowchart illustrating an example of a specific processing procedure of the compound name division processing.

  In the flowchart of FIG. 26, first, the compound classification device 100 executes the mother nucleus partitioning process of the i-th hierarchy of the compound name Nr (step S2601). Note that “i” in the i-th layer is “i = 1” in the initial state.

  Next, the compound classification device 100 sets “j” of the j-th substituent to “j = 1” (step S2602), and selects the j-th substituent of the i-th layer of the compound Mr (step S2603). Then, the compound classification device 100 determines whether or not the selected j-th substituent is a composite substituent (step S2604).

  Here, when the j-th substituent is not a composite substituent (step S2604: No), the compound classification device 100 executes a substituent division process for the j-th substituent (step S2605). Next, the compound classification device 100 increments “j” of the j-th substituent (step S2606), and determines whether “j” is greater than “m” (step S2607).

  If “j” is equal to or less than “m” (step S2607: NO), the process returns to step S2603. On the other hand, when “j” becomes larger than “m” (step S2607: Yes), the compound name division process is terminated, and the process returns to the step that called the compound name division process. When the first layer compound name division processing is completed, the process proceeds to step S2507 shown in FIG.

  In step S2604, when the jth substituent is a composite substituent (step S2604: Yes), the compound classification device 100 sets the compound name of the jth substituent as the compound name Nr in the (i + 1) th layer. (Step S2608). Then, the compound classification device 100 executes the compound name division process for the compound Mr in the (i + 1) -th layer (step S2609), and proceeds to step S2606.

  Thereby, when the j-th substituent is a composite substituent, the compound name splitting process can be recursively executed with the compound name of the j-th substituent as the compound name of the compound Mr in the (i + 1) -th layer.

  Next, a specific processing procedure of the nucleus dividing process shown in step S2601 of FIG. 26 will be described. FIG. 27 and FIG. 28 are flowcharts showing an example of a specific processing procedure of the nucleus dividing process.

  In the flowchart of FIG. 27, first, the compound classification device 100 sets “k” of the mother nucleus Bk to “k = 1” (step S2701). Next, the compound classification device 100 selects the compound name of the mother nucleus Bk from the structural formula DB 230 (step S2702). Then, the compound classification device 100 specifies the number of characters t of the compound name of the mother nucleus Bk (step S2703). The longer character number t is preferentially selected.

  Next, the compound classification device 100 determines whether or not the character string of t characters from the end of the compound name Nr of the compound Mr matches the compound name of the mother nucleus Bk (step S2704). Here, when the compound name matches the compound name of the mother nucleus Bk (step S2704: Yes), the compound classification device 100 separates the i-th layer from the end of the compound name Nr in the division table 800 immediately before the character string of t characters. A symbol is inserted (step S2705).

  Next, the compound classification device 100 divides the remaining character string excluding the compound name of the mother nucleus Bk in the compound name Nr of the compound Mr into “number-character string” pairs (step S2706). Then, the compound classification device 100 sets each set of character strings as the character strings representing the first to m-th substituents in order from the top (step S2707). Next, the compound classification device 100 converts each set of numbers as a character string indicating the bonding position of the first to m-th substituents in order from the top (step S2708), and proceeds to step S2602 shown in FIG.

  In step S2704, when the compound name does not match the compound name of the mother nucleus Bk (step S2704: No), the compound classification apparatus 100 increments “k” of the mother nucleus Bk (step S2709). It is determined whether or not it has become larger than “K” (step S2710).

  If “k” is equal to or less than “K” (step S2710: NO), the process returns to step S2702. On the other hand, when “k” becomes larger than “K” (step S2710: YES), the process proceeds to step S2801 shown in FIG.

  In the flowchart of FIG. 28, first, the compound classification device 100 divides the compound name Nr of the compound Mr into “number-character string” pairs (step S2801). Then, the compound classification device 100 sets each set of character strings as the character strings representing the first to mth substituents in order from the top (step S2802).

  Next, the compound classification device 100 sets each set of numbers as a character string representing the bonding position of the first to m-th substituents in order from the top (step S2803). Then, the compound classification device 100 sets “p” of the substituent Cp to “p = 1” (step S2804), and selects the compound name of the substituent Cp from the structural formula DB230 (step S2805).

  Next, the compound classification device 100 specifies the number of characters s of the compound name of the substituent Cp (step S2806). Then, the compound classification device 100 determines whether or not the character string of the s character from the beginning of the character string representing the m-th substituent matches the compound name of the substituent Cp (step S2807).

  Here, when the compound name matches the compound name of the substituent Cp (step S2807: YES), the compound classification device 100 converts the character string representing the parent nucleus of the i-th hierarchy from the beginning of the character strings representing the m-th substituent. The remaining character string excluding the s character is set (step S2808). Next, the compound classification device 100 sets the character string representing the m-th substituent as a character string of s characters from the beginning of the character string representing the m-th substituent (step S2809).

  Then, the compound classification device 100 inserts a delimiter in the i-th layer immediately after the character string of s characters from the beginning of the character string representing the m-th substituent of the compound name Nr in the division table 800 (step S2810). The process proceeds to step S2602 shown in FIG. If a character remains between the m-th substituent and the mother nucleus, it may be included in the mother nucleus.

  In step S2807, if the compound name does not match the compound name of the substituent Cp (step S2807: No), the compound classification device 100 increments “p” of the substituent Cp (step S2811), and “p” is “ It is determined whether or not it has become larger than “P” (step S2812).

  If “p” is equal to or less than “P” (step S2812: NO), the process returns to step S2805. On the other hand, when “p” becomes larger than “P” (step S2812: Yes), the compound classification device 100 indicates that the compound name of the mother nucleus of the i-th layer of the compound Mr is unknown. Is set (step S2813), and the process proceeds to step S2602 shown in FIG.

  Thus, the compound name of the parent nucleus of the i-th hierarchy of the compound Mr is specified, and the delimiter of the i-th hierarchy is inserted immediately before the compound name of the parent nucleus of the i-th hierarchy of the compound name Nr in the partition table 800. be able to. Note that, in the (i + 1) th layer, the compound that is subjected to determination of coincidence with the t character from the end of the compound name Nr of the compound Mr is, for example, the compound name of the substituent Cp in the structural formula DB230.

  Next, a specific processing procedure of the substituent dividing process shown in step S2605 in FIG. 26 will be described. FIG. 29 is a flowchart illustrating an example of a specific processing procedure of substituent group splitting processing.

  In the flowchart of FIG. 29, first, the compound classification device 100 determines whether or not there is a multiple prefix in the character string representing the jth substituent (step S2901). If there is no multiple prefix (step S2901: NO), the process proceeds to step S2905.

  On the other hand, when there is a multiple prefix (step S2901: Yes), the compound classification device 100 uses “,” in the character string “number, number,..., Number −” indicating the bonding position of the jth substituent in the partition table 800. "Is converted to"-"(step S2902), and"-"is inserted immediately before the second and subsequent numbers (step S2903).

  Then, the compound classification device 100 deletes the multiple prefix from the character string representing the jth substituent in the division table 800 (step S2904), and displays the deleted character string from which the multiple prefix is deleted as “-”. ”(Step S2905).

  Next, the compound classification apparatus 100 sets “p” of the substituent Cp to “p = 1” (step S2906), and selects the compound name of the substituent Cp from the structural formula DB 230 (step S2907).

  Then, the compound classification device 100 determines whether or not the character string representing the substituent matches the compound name of the substituent Cp (step S2908). Here, the character string representing the substituent is a character string representing the j-th substituent or a character string after deletion in which the multiple prefix is deleted from the character string representing the j-th substituent in step S2904. .

  Here, when the compound name matches the compound name of the substituent Cp (step S2908: Yes), the compound classification device 100 inserts a delimiter immediately after the character string representing the substituent (step S2909), and is shown in FIG. The process proceeds to step S2606.

  In step S2908, when the compound name does not match the compound name of the substituent Cp (step S2908: No), the compound classification device 100 increments “p” of the substituent Cp (step S2910), and “p” is “ It is determined whether or not it has become larger than “P” (step S2911).

  If “p” is equal to or less than “P” (step S2911: NO), the process returns to step S2907. On the other hand, when “p” is larger than “P” (step S2911: Yes), the compound classification device 100 indicates that the compound name of the j-th substituent in the i-th layer of the compound Mr is unknown. An unknown flag is set (step S2912), and the process proceeds to step S2909.

  Thus, the compound name of the j-th substituent of the i-th layer of the compound Mr is specified, and a delimiter is inserted immediately after the compound name of the j-th substituent of the i-th layer of the compound name Nr in the partition table 800. be able to. Further, when a multiple prefix is included in the character string representing the jth substituent, the character string representing the jth substituent and the character string representing the bonding position of the jth substituent can be expanded.

<Specific processing procedure for creating a nucleus comparison table>
Next, a specific processing procedure of the mother nucleus comparison table creation process shown in step S2509 of FIG. 25 will be described. FIG. 30 is a flowchart illustrating an example of a specific processing procedure of the mother nucleus comparison table creation process.

  In the flowchart of FIG. 30, first, the compound classification apparatus 100 sets “i” in the i-th layer to “i = 1” (step S3001), refers to the division table 800, and in the i-th layer of the compounds M1 to MR. The compound name of the mother nucleus is registered in the mother nucleus comparison table 1100 (step S3002).

  Next, the compound classification apparatus 100 refers to the division table 800 and registers the bonding positions of the first to m-th substituents bonded to the i-th layer mother nucleus of the compounds M1 to MR in the mother nucleus comparison table 1100. (Step S3003). Then, the compound classification device 100 registers the number of substituents bound to the i-th layer mother nucleus of the compounds M1 to MR in the mother nucleus comparison table 1100 (step S3004).

  Next, the compound classification apparatus 100 specifies the number of carbons and the type of the structure of the mother nucleus included in the structural formula of the i-th layer mother nucleus of the compounds M1 to MR, and is included in the identified structural formula of the mother nucleus. The number of carbon atoms and the structure type of the mother nucleus are registered in the mother nucleus comparison table 1100 (step S3005).

  And the compound classification | category apparatus 100 matches the item value by comparing the item value of each item registered into the mother nucleus comparison table 1100 between the compound M1 used as a basic structure, and each compound M2-MR. “1” is set to the same flag of the item (step S3006).

  Next, the compound classification device 100 increments “i” in the i-th layer (step S3007), and determines whether “i” is greater than “n” (step S3008). If “i” is equal to or less than “n” (step S3008: No), the process returns to step S3002. On the other hand, when “i” becomes larger than “n” (step S3008: Yes), the process proceeds to step S2510 shown in FIG.

  Thereby, the compound name of the mother nucleus of the i-th hierarchy of the compounds M1 to MR, the bonding position of the first to mth substituents, the number of substituents, the number of carbons, and the type of structure can be registered in the mother nucleus comparison table 1100. . Note that the compound classification apparatus 100 classifies the compound groups M1 to MR, for example, based on the same flag of each item in the mother nucleus comparison table 1100 after step S3008, so that each of the compounds in the mother nucleus comparison table 1100 is classified. The records of the compounds M1 to MR may be rearranged.

<Specific Processing Procedure of Substituent Comparison Table Creation Processing>
Next, a specific processing procedure of the substituent comparison table creation processing shown in step S2510 of FIG. 25 will be described. FIG. 31 is a flowchart illustrating an example of a specific processing procedure of the substituent comparison table creation processing.

  In the flowchart of FIG. 31, first, the compound classification apparatus 100 sets “i” in the i-th layer to “i = 1” (step S3101), refers to the division table 800, and stores the i-th layer in the compounds M1 to MR. The compound names of the first to mth substituents are registered in the substituent comparison table 1700 (step S3102).

  Next, the compound classification device 100 refers to the division table 800 and registers the bonding positions of the first to m-th substituents bonded to the mother nucleus of the i-th hierarchy of the compounds M1 to MR in the substituent comparison table 1700. (Step S3103). Then, the compound classification device 100 identifies the number of carbon atoms contained in the structural formulas of the first to m-th substituents in the i-th layer of the compounds M1 to MR, and uses the identified structural formulas of the first to m-th substituents. The number of carbons contained is registered in the substituent comparison table 1700 (step S3104).

  Next, the compound classification device 100 compares the item values of each item registered in the substituent comparison table 1700 between the compound M1 as the basic structure and each of the compounds M2 to MR, thereby matching the item values. “1” is set to the same flag of the item to be executed (step S3105).

  Then, the compound classification device 100 increments “i” in the i-th layer (step S3106), and determines whether “i” is greater than “n” (step S3107). If “i” is equal to or less than “n” (step S3107: NO), the process returns to step S3102. On the other hand, when “i” becomes larger than “n” (step S3107: Yes), the process proceeds to step S2511 shown in FIG.

  As a result, the compound names, bonding positions, and carbon numbers of the 1st to mth substituents in the i-th layer of the compounds M1 to MR can be registered in the substituent comparison table 1700. In addition, the compound classification apparatus 100 classifies the compound groups M1 to MR, for example, based on the same flag of each item in the substituent comparison table 1700 after step S3107, so that each component in the substituent comparison table 1700 is classified. The records of the compounds M1 to MR may be rearranged.

  As described above, according to the compound classification apparatus 100 according to the embodiment, with reference to the structural formula DB 230, the mother nucleus of each compound Mr is selected from the compound names Nr of each compound Mr of the compound groups M1 to MR. Can be detected. And according to the compound classification device 100, the compound groups M1 to MR can be classified based on the mother nucleus of each compound Mr.

  Thereby, it is possible to discriminate a set of compounds having the same mother nucleus representing the partial structure serving as the basis of the compound from the compound groups M1 to MR. As a result, for example, it is possible to easily determine the similarity or difference between compounds having the same mother nucleus in the compound groups M1 to MR.

  In addition, according to the compound classification apparatus 100, a character string representing a substituent of each compound Mr can be extracted from the remaining character strings excluding the character string representing the mother nucleus in the compound name Nr of each compound Mr. it can. And according to the compound classification apparatus 100, the compound groups M1-MR can be further classified based on the substituent of each compound Mr.

  Thereby, it is possible to discriminate a set of compounds having the same substituent from the compound groups M1 to MR that represent the partial structure used for naming and naming the compounds. As a result, for example, it is possible to easily determine the similarity or difference between compounds having the same substituent in the set of compounds having the same mother nucleus in the compound groups M1 to MR.

  Further, according to the compound classification apparatus 100, the compound groups M1 to MR can be classified based on the number of substituents of each compound Mr. Thereby, the number of substituents bonded to the mother nucleus of each compound Mr can be specified, and a set of compounds having similar structures of the entire compound can be identified from the compound groups M1 to MR. As a result, for example, it is possible to easily determine the similarity or difference between compounds having similar structures in the entire compound in a group of compounds having the same mother nucleus in the compound groups M1 to MR.

  Further, according to the compound classification apparatus 100, the bonding position of the substituent bonded to the mother nucleus of each compound Mr is determined from the remaining character strings excluding the character string representing the mother nucleus in the compound name Nr of each compound Mr. The character string to represent can be extracted. And according to the compound classification device 100, the compound groups M1 to MR can be further classified based on the bonding position of the substituent bonded to the mother nucleus of each compound Mr.

  As a result, it is possible to specify which carbon contained in the structural formula of the mother nucleus of each compound Mr is bonded to the substituent, and to collect a set of compounds having a similar structure of the entire compound from the compound groups M1 to MR. Can be determined. As a result, for example, it is possible to easily determine the similarity or difference between compounds having similar structures in the entire compound in a group of compounds having the same mother nucleus in the compound groups M1 to MR.

  Further, according to the compound classification apparatus 100, the structural type DB 230 is referred to, the type of the structure of the mother nucleus corresponding to the character string representing the mother nucleus of each compound Mr is specified, and the mother nucleus of each compound Mr is further determined. The compound groups M1 to MR can be classified based on the type of structure. Thereby, the type of the structure of the mother nucleus of each compound Mr can be specified, and a set of compounds having a similar structure of the mother nucleus can be determined from the compound groups M1 to MR.

  Further, according to the compound classification device 100, the structural formula DB 230 is referred to, the number of carbons contained in the structural formula corresponding to the character string representing the mother nucleus of each compound Mr is specified, and the mother nucleus of each compound Mr is further determined. The compound groups M1 to MR can be classified based on the number of carbon atoms. Thereby, chemical characteristics, such as hydrophilicity and hydrophobicity, can be judged from the carbon number of the mother nucleus of each compound Mr.

  In addition, according to the compound classification apparatus 100, the structural formula DB 230 is referred to, the number of carbons included in the structural formula corresponding to the character string representing the substituent of each compound Mr is specified, and the substituent of each compound Mr is further determined. The compound groups M1 to MR can be classified based on the number of carbon atoms.

  Thereby, chemical characteristics such as hydrophilicity and hydrophobicity can be determined from the number of carbon atoms of each substituent of each compound Mr, and a set of compounds having similar chemical characteristics can be determined from the compound groups M1 to MR. it can. As a result, for example, it is possible to easily determine the similarity or difference between compounds having similar chemical characteristics in a set of compounds having the same mother nucleus in the compound groups M1 to MR.

  Moreover, according to the compound classification apparatus 100, the compound group M1-MR is compared with the character string showing the mother nucleus of the compound which becomes a basic structure, and the character string showing the mother nucleus of another compound among the compound groups M1 to MR. M1 to MR can be classified.

  Thereby, it is possible to discriminate a set of compounds in which the mother nucleus representing the partial structure serving as the basis of the compound from the compound groups M1 to MR is the same as the compound serving as the basic structure. As a result, for example, it is possible to easily determine the similarity or difference between compounds having the same mother nucleus as the compound having the basic structure in the compound groups M1 to MR.

  Moreover, according to the compound classification apparatus 100, the compound group M1-MR is compared with the character string showing the substituent of the compound used as a basic structure, and the character string showing the substituent of another compound among the compound groups M1-MR. M1 to MR can be classified.

  Thereby, it is possible to discriminate a set of compounds having the same structure as the compound in which the substituents representing the partial structure used for the system and nomenclature of the compounds from the compound groups M1 to MR become the basic structure. As a result, for example, the similarity or difference between compounds having the same basic structure and compounds having the same substituent in the group of compounds having the same mother nucleus as the compound having the basic structure in the compound groups M1 to MR is determined. Can be made easier.

  Further, according to the compound classification apparatus 100, the compound groups M1 to MR can be classified by comparing the number of substituents of the compound serving as the basic structure with the number of substituents of other compounds among the compound groups M1 to MR. it can.

  Thereby, it is possible to discriminate a set of compounds in which the number of substituents of the compound is the same as the compound having the basic structure from the compound groups M1 to MR. As a result, for example, the similarity or difference between compounds having the same number of substituents as the compound having the basic structure in the set of compounds having the same mother nucleus as the compound having the basic structure in the compound groups M1 to MR is determined. Can be made easier.

  In addition, according to the compound classification apparatus 100, among the compound groups M1 to MR, the bonding position of the substituent bonded to the mother nucleus of the compound that is the basic structure and the bonding position of the substituent bonded to the mother nucleus of the other compound are The compound groups M1 to MR can be classified by comparing.

  Thereby, it is possible to discriminate a set of compounds in which the bonding position of the substituent bonded to the mother nucleus of the compound from the compound groups M1 to MR is the same as the compound serving as the basic structure. As a result, for example, in the group of compounds having the same basic structure as the compound having the basic structure in the compound groups M1 to MR, the compound having the same binding position of the substituent having the basic structure and the bond to the mother nucleus. It is possible to easily determine the similarity and difference between each other.

  Moreover, according to the compound classification apparatus 100, the compound group M1-MR is compared with the type of the structure of the mother nucleus of the compound that is the basic structure and the type of the structure of the mother nucleus of the other compound. M1 to MR can be classified. Thereby, it is possible to discriminate a set of compounds having the same structure as the basic structure of the compound from the compound groups M1 to MR.

  Moreover, according to the compound classification apparatus 100, the compound groups M1 to M1 are compared by comparing the number of carbons of the mother nucleus of the compound serving as the basic structure and the number of carbons of the mother nucleus of the other compound among the compound groups M1 to MR. MR can be classified. Thereby, it is possible to discriminate a set of compounds in which the number of carbon atoms of the mother nucleus of the compound is the same as that of the compound having the basic structure from among the compound groups M1 to MR.

  Further, according to the compound classification apparatus 100, by comparing the carbon number of the jth substituent of the compound that is the basic structure in the compound groups M1 to MR with the carbon number of the jth substituent of the other compound, The compound groups M1 to MR can be classified.

  Thereby, it is possible to discriminate a set of compounds in which the number of carbon atoms of the j-th substituent of the compound is the same as that of the compound serving as the basic structure from among the compound groups M1 to MR. As a result, for example, among the group of compounds having the same mother nucleus as the compound having the basic structure in the compound groups M1 to MR, the compounds having the basic structure and compounds having similar chemical properties of the jth substituent It is possible to easily determine similarity and difference.

  Further, according to the compound classification apparatus 100, it is determined whether or not the jth substituent is a composite substituent containing another substituent. If the jth substituent is a composite substituent, a character string representing the jth substituent. Can be set to the compound name Nr of the compound Mr. According to the compound classification apparatus 100, a character string representing the mother nucleus of the compound Mr can be detected from the compound name Nr of the newly set compound Mr with reference to the structural formula DB 230.

  As a result, the detection unit 702, the extraction unit 703, the specifying unit 704, and the like are executed with the compound substituent of the compound Mr as a new classification target, and the character string representing the jth substituent can be analyzed. As a result, for example, the composite substituent group set as a new classification target can be classified based on the parent nucleus of the second hierarchy of each compound Mr.

  Therefore, according to the compound classification device, the compound classification program, and the compound classification method according to the embodiment, the compound groups M1 to MR are classified based on the mother nucleus and substituent characteristics of each layer of the compound Mr. be able to. Thereby, the user can compare the compounds having common characteristics among the compound groups M1 to MR, and can easily determine the similarity and difference between the compounds. In addition, the user can easily grasp the functional group of the compound Mr and the entire structure of the compound Mr from the features of the mother nucleus and substituents of each layer of the compound Mr. Further, even if the compound Mr is a compound having a composite substituent, the user can discriminate the characteristics of the mother nucleus and the substituent for each hierarchy, and it is easy to grasp the overall structure of the hierarchically structured compound Mr. Become.

  As a result, for example, the user judges the properties of the entire compound from the features of the mother nucleus and substituents at each level, and compares the properties of the compounds to determine what kind of compound the compound group is intended for. Can be judged. In addition, even if some of the features of the mother nucleus and substituents of each layer of the compound Mr are unknown, the user can determine the similarity or difference between the compounds from other features.

  The compound classification method described in the present embodiment can be realized by executing a prepared program on a computer such as a personal computer or a workstation. The present compound classification program is recorded on a computer-readable recording medium such as a hard disk, a flexible disk, a CD-ROM, an MO, and a DVD, and is executed by being read from the recording medium by the computer. The compound classification program may be distributed via a network such as the Internet.

  The following additional notes are disclosed with respect to the embodiment described above.

(Additional remark 1) With reference to the memory | storage part which memorize | stores the name of the partial structure used as the mother nucleus of a compound, it becomes a mother nucleus of each said compound from the compound name of each compound of the compound group used as a classification | category object A detection unit for detecting a character string representing the name of the partial structure;
A classification unit for classifying the compound group based on a character string representing a mother nucleus of each compound detected by the detection unit;
An output unit that outputs a classification result classified by the classification unit;
A compound classification apparatus comprising:

(Additional remark 2) The character which represents the name of the partial structure used as the substituent of each said compound from the remaining character strings except the character string which represents the mother nucleus of each said compound among the compound names of each said compound An extractor for extracting columns;
The classification unit includes:
The compound classification apparatus according to appendix 1, wherein the compound group is further classified based on a character string representing a substituent of each compound extracted by the extraction unit.

(Supplementary note 3)
Furthermore, the compound classification apparatus according to appendix 2, wherein the compound group is classified based on the number of substituents of each compound extracted by the extraction unit.

(Additional remark 4) The character which represents the name of the partial structure used as the substituent of each said compound from the remaining character strings except the character string which represents the mother nucleus of each said compound among the compound names of each said compound An extractor for extracting columns;
The classification unit includes:
Furthermore, the compound classification apparatus according to appendix 1, wherein the compound group is classified based on the number of substituents of each compound extracted by the extraction unit.

(Supplementary note 5)
Extracting from the remaining character strings a character string representing the bonding position of the substituent of each compound that binds to the mother nucleus of each compound,
The classification unit includes:
The compound classification apparatus according to any one of appendices 2 to 4, wherein the compound group is further classified based on a character string representing a bonding position of a substituent of each compound.

(Additional remark 6) When the name of the partial structure used as the mother nucleus of a compound and the kind of structure of the said mother nucleus are matched and memorize | stored in the said memory | storage part, the mother of each said compound with reference to the said memory | storage part A specific part that identifies the type of structure of the mother nucleus corresponding to a character string representing a nucleus;
The classification unit includes:
Further, the compound classification apparatus according to any one of appendices 1 to 5, wherein the compound group is classified based on a type of structure of a mother nucleus of each compound identified by the identifying unit. .

(Supplementary note 7)
A character string representing the mother nucleus of each compound with reference to the storage unit when the name of the partial structure serving as the mother nucleus of the compound and the structural formula of the mother nucleus are stored in the storage unit in association with each other. Identify the number of elements in the structural formula corresponding to
The classification unit includes:
Further, the compound group is classified based on the number of elements of the specific element included in the structural formula of the mother nucleus of each compound specified by the specifying unit. Classification device.

(Additional remark 8) When the name of the partial structure used as the substituent of a compound and the structural formula of the said substituent are matched and memorize | stored in the said memory | storage part, the substituent of each said compound with reference to the said memory | storage part A specific part that specifies the number of elements of a specific element included in the structural formula corresponding to the character string representing
The classification unit includes:
Further, any one of appendices 2 to 5, wherein the compound group is classified based on the number of elements of the specific element included in the structural formula of the substituent of each compound specified by the specific unit The compound classification apparatus as described in any one.

(Additional remark 9) The comparison part which compares the character string showing the mother nucleus of a specific compound among the said compound groups, and the character string showing the mother nucleus of the other compound different from the said specific compound among the said compound groups. In addition,
The classification unit includes:
The compound classification apparatus according to appendix 1, wherein the compound group is classified based on a comparison result compared by the comparison unit.

(Additional remark 10) The character which represents the name of the partial structure used as the substituent of each said compound from the remaining character strings except the character string which represents the mother nucleus of each said compound among the compound names of each said compound An extractor for extracting columns;
The comparison unit includes:
Furthermore, the compound classification apparatus according to appendix 9, wherein a character string representing a substituent of the specific compound is compared with a character string representing a substituent of the other compound.

(Supplementary Note 11) The comparison unit
Furthermore, the compound classification apparatus according to appendix 10, wherein the number of substituents of the specific compound is compared with the number of substituents of the other compound.

(Additional remark 12) The character showing the name of the partial structure used as the substituent of each said compound from the remaining character strings except the character string showing the mother nucleus of each said compound among the compound names of each said compound An extractor for extracting columns;
The comparison unit includes:
Furthermore, the compound classification apparatus according to appendix 9, wherein the number of substituents of the specific compound is compared with the number of substituents of the other compound.

(Supplementary note 13)
Extracting from the remaining character strings a character string representing the bonding position of the substituent of each compound that binds to the mother nucleus of each compound,
The comparison unit includes:
Further, any one of appendices 10 to 12, wherein the character string representing the bonding position of the substituent of the specific compound is compared with the character string representing the bonding position of the substituent of the other compound. The compound classification device according to 1.

(Supplementary note 14) In the case where the name of the partial structure serving as the mother nucleus of the compound and the type of the structure of the mother nucleus are stored in the storage unit in association with each other, the mother of each compound is referred to with reference to the storage unit A specific part that identifies the type of structure of the mother nucleus corresponding to a character string representing a nucleus;
The comparison unit includes:
Furthermore, the type of the structure of the mother nucleus of the specific compound identified by the identification unit is compared with the type of the structure of the mother nucleus of the other compound, The compound classification apparatus described in 1.

(Supplementary note 15)
A character string representing the mother nucleus of each compound with reference to the storage unit when the name of the partial structure serving as the mother nucleus of the compound and the structural formula of the mother nucleus are stored in the storage unit in association with each other. Identify the number of elements in the structural formula corresponding to
The comparison unit includes:
Further, comparing the number of elements of the specific element contained in the structural formula of the mother nucleus of the specific compound and the number of elements of the specific element contained in the structural formula of the mother nucleus of the other compound. 15. The compound classification device according to supplementary note 14, which is characterized.

(Supplementary Note 16) When the name of the partial structure that is a substituent of the compound and the structural formula of the substituent are stored in the storage unit in association with each other, the substituent of each compound is referred to the storage unit A specific part that specifies the number of elements of a specific element included in the structural formula corresponding to the character string representing
The comparison unit includes:
Furthermore, comparing the number of elements of the specific element included in the structural formula of the substituent of the specific compound and the number of elements of the specific element included in the structural formula of the substituent of the other compound. The compound classification device according to any one of Supplementary Notes 10 to 13, which is characterized by the following.

(Supplementary Note 17) Based on a character string representing a substituent of each compound, a determination unit that determines whether the substituent of each compound is a composite substituent containing another substituent, and
A setting unit that sets a character string representing a substituent of each compound as a compound name of the compound to be classified when the determination unit determines that the compound substituent is the compound substituent;
The detector is
Referring to the storage unit, detecting a character string representing a name of a partial structure serving as a mother nucleus of each compound from the compound names of the respective compounds to be classified set by the setting unit The compound classification device according to any one of supplementary notes 1 to 16, wherein:

(Supplementary note 18)
The name of the partial structure serving as the mother nucleus of each compound from among the compound names of the respective compounds in the group of compounds to be classified with reference to the storage unit storing the name of the partial structure serving as the mother nucleus of the compound Finds a string that represents
Classifying the compound group based on the detected character string representing the nucleus of each compound;
Output the classified result,
A compound classification program characterized by causing a process to be executed.

(Supplementary note 19)
The name of the partial structure serving as the mother nucleus of each compound from among the compound names of the respective compounds in the group of compounds to be classified with reference to the storage unit storing the name of the partial structure serving as the mother nucleus of the compound Finds a string that represents
Classifying the compound group based on the detected character string representing the nucleus of each compound;
Output the classified result,
The compound classification method characterized by performing a process.

DESCRIPTION OF SYMBOLS 100 Compound classification | category apparatus 701 Reception part 702 Detection part 703 Extraction part 704 Specification part 705 Classification part 706 Comparison part 707 Calculation part 708 Determination part 709 Setting part 710 Creation part 711 Output part

Claims (10)

The name of the partial structure serving as the mother nucleus of each compound from among the compound names of the respective compounds in the group of compounds to be classified with reference to the storage unit storing the name of the partial structure serving as the mother nucleus of the compound A detection unit for detecting a character string representing
A classification unit for classifying the compound group based on a character string representing a mother nucleus of each compound detected by the detection unit;
An output unit that outputs a classification result classified by the classification unit;
A compound classification apparatus comprising: A character string representing the name of the partial structure serving as a substituent of each compound is extracted from the remaining character strings excluding the character string representing the mother nucleus of each compound among the compound names of the respective compounds. An extractor,
The classification unit includes:
The compound classification apparatus according to claim 1, wherein the compound group is further classified based on a character string representing a substituent of each compound extracted by the extraction unit. The classification unit includes:
The compound classification apparatus according to claim 2, wherein the compound group is further classified based on the number of substituents of each compound extracted by the extraction unit. A character string representing the name of the partial structure serving as a substituent of each compound is extracted from the remaining character strings excluding the character string representing the mother nucleus of each compound among the compound names of the respective compounds. An extractor,
The classification unit includes:
The compound classification apparatus according to claim 1, wherein the compound group is further classified based on the number of substituents of each compound extracted by the extraction unit. The extraction unit includes:
Extracting from the remaining character strings a character string representing the bonding position of the substituent of each compound that binds to the mother nucleus of each compound,
The classification unit includes:
Furthermore, the said compound group is classify | categorized based on the character string showing the coupling | bonding position of the substituent of each said compound, The compound classification device as described in any one of Claims 2-4 characterized by the above-mentioned. When the name of the partial structure serving as the mother nucleus of the compound and the type of the structure of the mother nucleus are stored in the storage unit in association with each other, the characters representing the mother nucleus of each compound with reference to the storage unit A specific part that identifies the type of structure of the mother nucleus corresponding to a column;
The classification unit includes:
The compound group according to claim 1, further comprising classifying the compound group based on a structure type of a mother nucleus of each compound identified by the identifying unit. apparatus. The specific part is:
A character string representing the mother nucleus of each compound with reference to the storage unit when the name of the partial structure serving as the mother nucleus of the compound and the structural formula of the mother nucleus are stored in the storage unit in association with each other. Identify the number of elements in the structural formula corresponding to
The classification unit includes:
Furthermore, the said compound group is classified based on the element number of the said specific element contained in the structural formula of the mother nucleus of each said compound specified by the said specific part. Compound classification device. A determination unit that determines whether or not the substituent of each compound is a composite substituent containing another substituent based on the character string representing the substituent of each compound;
A setting unit that sets a character string representing a substituent of each compound as a compound name of the compound to be classified when the determination unit determines that the compound substituent is the compound substituent;
The detector is
Referring to the storage unit, detecting a character string representing a name of a partial structure serving as a mother nucleus of each compound from the compound names of the respective compounds to be classified set by the setting unit The compound classification device according to any one of claims 1 to 7. On the computer,
The name of the partial structure serving as the mother nucleus of each compound from among the compound names of the respective compounds in the group of compounds to be classified with reference to the storage unit storing the name of the partial structure serving as the mother nucleus of the compound Finds a string that represents
Classifying the compound group based on the detected character string representing the nucleus of each compound;
Output the classified result,
A compound classification program characterized by causing a process to be executed. Computer
The name of the partial structure serving as the mother nucleus of each compound from among the compound names of the respective compounds in the group of compounds to be classified with reference to the storage unit storing the name of the partial structure serving as the mother nucleus of the compound Finds a string that represents
Classifying the compound group based on the detected character string representing the nucleus of each compound;
Output the classified result,
The compound classification method characterized by performing a process.

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