JPS6244828A - Processing method for chemical reaction information - Google Patents

Abstract

PURPOSE:To record and store information relating to a chemical substance with an expression format to be processed by a computer by applying the information relating to a chemical reaction as a prescribed virtual transition structure and deleting a connection between nodes existing only in a produced substance from the virtual transition structure. CONSTITUTION:Information relating to a chemical reaction is applied as a virtual transition structure expressed by respectively discriminating a connection between nodes existing in both the starting substance and produced substance in common, a connection between nodes existing only in the starting substance and a connection between nodes existing only in the produced substance in a topologically superposed structure between the structure of the starting substance and that of the produced substance. The structure of the starting substance is obtained by deleting the connection between the nodes existing only in the produced substance from the virtual transition structure and the structure of the produced substance is obtained by deleting the connection between the nodes existing only in the starting substance from the virtual transition structure.

Description

DETAILED DESCRIPTION OF THE INVENTION [Field of the Invention] The present invention relates to a method for processing information on chemical reactions, and more particularly to a method for processing information regarding structural changes of substances involved in chemical reactions.

[Technical Background of the Invention] In recent years, with the development of computers, various methods for recording structural information of chemical substances, particularly organic compounds, have been proposed and are being used. A huge amount of organic compounds and organic chemical reactions have been researched and elucidated to date, but it is possible to effectively use this known information to quickly search for known chemical substances or chemical reactions. Furthermore, it is desired to find a method for synthesizing new substances having desired properties. To this end, instead of using conventional chemical structural formulas, which are easy for engineers to grasp their structural characteristics, as a form of representation of chemical substances and chemical reactions, it is necessary to use formulas that can be processed by computers (i.e., can be ) is required to develop and utilize forms of expression.

The method for recording chemical substances is W L N (Wisw
Typical methods include linear notation (e.g., Linear Notation) and methods using join tables.
S, R, Haller, R, J, Feldmain,
E, )lyde (Eds): Computer R
epresentati.

n and Manipulation of Che
mical Information” (John W.
iley and 5ons, New York,
1974). Connect table
For example, an ion table is a table that lists the type of each atom in the structural formula of a chemical substance, the atom to which it is bonded, and the type of bond. It has the advantage of being able to be searched by unit.

Methods for recording information regarding structural changes (chemical reactions) of chemical substances have also been proposed, but no satisfactory method of expression has been known so far. for example,
There is a method of recording information regarding chemical reactions using reaction codes, specifically J. Valls, 01.
Scheiner: “Chemical Infor.
mation 81 stems'', E, Ash,
E, )Iyde(Eds), (Elf:s
Horwood Limed, 1975) p.
, 241-258, M.A., Lobe
ck, Angew, Cheta, Intern.

The method described in Ed, Engl., 9.578 (1870) and H.J., Ziegler, J.
Chew, Inl Comput.

Set, IJ 141 (+978), etc. This method has a drawback in that it cannot record new chemical reactions when they are discovered, since the viewpoint of chemical reaction expression is fixed. Another drawback is that structural information on chemical substances and information on changes thereof are recorded in separate formats, making it impossible to perform effective information retrieval.

Separately, a recording method devised from the standpoint of designing synthetic routes for chemical substances is also known. For example, El, Core
Y., R.D., Cramer, W.J., Howe.
, J. Am., Chera, Sac.
84,440 (+972), J, Ugi, J,
Bauer, J.

Braodt, J., Fr1edrich, J.
Gasteiger, L., Jochum.

W, 5chubert, Angew, Chem, Int.
ern, Ed, Engl.

18, 111 (+11713). However, this method is not suitable for recording individual chemical reactions.

[Summary of the Invention] An object of the present invention is to provide a novel processing method for recording, storing, displaying and recording information regarding chemical substances based on chemical reaction information.

Another object of the present invention is to provide a processing method for recording and storing information regarding chemical substances based on chemical reaction information in an expression form that can be processed by a computer.

That is, the present invention provides a method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, the information regarding the chemical reaction comprising:
Between the topologically superimposed structure of the starting material and the structure of the product, there are (1) bonds between nodes that exist in common in the starting material and the product, and (2) bonds between nodes that exist only in the starting material. It is given as an imaginary transition structure that separately represents the bonds and (3) the bonds between nodes that exist only in the generated substance, and from this imaginary transition structure, the bonds between the nodes that exist only in (3) the generated substance are deleted. A method of processing chemical reaction information consisting of obtaining the structure of the starting material by The present invention provides a method for processing chemical reaction information obtained by obtaining chemical reaction information.

The present invention also provides a method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, wherein the information regarding the chemical reaction is topologically superimposed on the structure of the starting material and the product. With respect to the structure of the substance, there are (1) bonds between nodes that exist in common in the starting material and product material, (2) bonds between nodes that exist only in the starting material, and (3) nodes that exist only in the product material. (3) Delete the connections between nodes that exist only in the generated material from this connection table. A method for processing chemical reaction information comprising obtaining a bond table for the starting material by (2) deleting bonds between nodes that exist only in the starting material from the bond table; The present invention provides a method for processing chemical reaction information, which consists of obtaining information on chemical reactions.

Furthermore, the present invention provides a method for processing information regarding a chemical reaction resulting in at least one product from at least one starting material, wherein the information regarding the chemical reaction is topologically superimposed and related to the structure of the starting material. Between the structure of the product material, there are (1) bonds between nodes that exist in common in the starting material and the product material, (2) bonds between nodes that exist only in the starting material, and (3) bonds that exist only in the product material. It is given as an imaginary transition structure that expresses the connections between nodes separately,
Then, i) from this imaginary transition structure, (3) obtaining the structure of the starting material by deleting bonds between nodes that exist only in the generated material, ii) from this imaginary transition structure, (2) the starting material and iii) displaying the structure of the obtained starting material and the structure of the product on the same recording material or on the same screen of the display device. The present invention provides a method for processing chemical reaction information comprising the steps of displaying and recording.

According to the method of the present invention, by performing appropriate processing on chemical reaction information input as an imaginary transition structure and/or a bonding table, it is possible to automatically and independently obtain information on chemical substances involved in a reaction. can.

In the present invention, an imaginary transition structure (imaginary tr
Ansition 5 structures (hereinafter abbreviated as ITS) is a structural change of a substance involved in a chemical reaction that includes (1) bonds that exist only in the starting material, (
A two-dimensional or three-dimensional structural diagram (figure) that is differentiated into three types: 2) bonds that exist only in the product, and (3) bonds that exist in common in both. This structural diagram can represent chemical reactions in a form that is visually familiar to engineers and easy to understand, in accordance with conventional structural formulas and three-dimensional structural diagrams of compounds.

In addition, a connection table is a simple and clear list of combinations such as the types of nodes in a chemical reaction, the partner nodes that connect to the nodes, and the connections between these nodes that are differentiated into the three types listed above. This combination table allows chemical reaction information to be stored on a recording medium without requiring a large capacity.

In the above imaginary transition structure and bond table, chemical reactions are basically expressed by simple expressions of bonds between nodes (nodes) consisting of atoms, atomic groups, etc.
The bonds between nodes in the reaction system are classified into the three types mentioned above. For this purpose, regarding the imaginary transition structure or connection table recorded (registered) in the computer,
By focusing on the distinction between these bonds and performing simple graphical processing or arithmetic processing, chemical reaction information can be converted into chemical substance information.

Furthermore, when chemical substance information is obtained in the form of a structural formula (two-dimensional structural diagram) or three-dimensional structural diagram by the method of the present invention, it is easier for engineers to visually understand, and Since it is the same as the expression method, there is an advantage that the information can be used directly as it is. When chemical substance information is obtained in the form of a combination table, it is easy to compare and match chemical reaction information also expressed as a combination table, and it can be registered in a computer without taking up a large amount of space. There are advantages.

The obtained structural diagram and/or bonding table can be further stored in a computer, recorded on blank paper, or displayed on a screen such as a cathode ray tube.

Furthermore, in the present invention, if the obtained connection table also includes information about the position coordinates of each node, it is possible to arbitrarily convert between the structure diagram and the connection table. , chemical substances can be displayed and recorded in any form.

Then, using this registered structural diagram and/or bond table, chemical substances can be searched and collated on an atomic basis.

In particular, combine chemical substance information with a combination table (or combination table and structure diagram)
By registering in this format, information can be easily processed by a computer, and chemical substances can be easily registered on a recording medium, making it easy to accumulate and manage this information. In addition, it is possible to efficiently search for information on chemical substances, etc. based on registered chemical substance information in a short period of time, which saves engineers the time it takes to collect and investigate information in research. It is possible to shorten the time and increase the density of information obtained, allowing research to proceed efficiently.

In addition to these advantages, the combination of chemical substance information obtained by the method of the present invention and chemical reaction information that has already been input is highly desired by engineers involved in drug manufacturing. Structural analysis of a chemical substance,
Molecular design (molecuJar modeling)
, organic synthesis route design (heuristicanalys)
is of organic 5 synthesis)
It is possible to do this. In addition, we also provide partial structure searches for chemical substances, structure-activity relationships, automatic structure determination of unknown compounds,
and prediction of reaction mechanisms and reaction products when complex compounds are reacted under certain conditions (echanisti
c evaluation of organic r
action) etc. can be carried out within a sufficiently practical range in a short period of time.

[Structure of the Invention] In the chemical reaction information processing method of the present invention, bonds between nodes are classified into three types: bonds that exist only in the starting material, bonds that exist only in the product material, and bonds that exist in common to both. Regarding chemical reaction information recorded and stored as imaginary transition structures and/or bond tables,
An operation is performed to delete only specific bonds, thereby obtaining information about the chemical substances involved in the reaction in the form of a structural diagram and/or a bond table.

The method of the present invention will be specifically explained by taking as an example a reaction in which ethyl acetate is hydrolyzed with hydrochloric acid.

This chemical reaction is CH, C00CH2CH + H20 + HC → CHs
COOH+ CHs CH20H+ H0 statement (reaction formula l
) The zero-reaction imaginary transition structure (ITS) represented by is expressed, for example, as follows.

:1 where i) the symbol - represents a bond that is present in common in the starting material and the product, if) the symbol represents a bond that is present only in the starting material, and iii) the symbol... , represents a bond that exists only in the product substance.

In other words, an imaginary transition structure (ITS) is a two-dimensional or three-dimensional structure in which the structure of the starting material and the structure of the generated material are topologically superimposed, and the bonds between each node are differentiated into the three types i) to iii) above. Refers to the original structure. In addition, ``topologically superimposing j'' specifically refers to combining the structures into one by matching the nodes appearing in the structure of the starting material and the nodes appearing in the structure of the generated material.

In the imaginary transition structure (ITS) according to the present invention, the nodes of substances involved in chemical reactions are expressed in units of atoms contained in the filament (starting material!#) and the production system (product group). Alternatively, a methyl group [the above nodes (1), (5)], a methylene group [the above node (
4)] may be expressed in units of atomic groups such as functional groups, and when expressing chemical reactions, some nodes appearing in the filament and the production system may be omitted. good.

Furthermore, the distinction between the three types of bonds is not limited to the display using symbols such as i) to iii) above; for example, the display using simple characters such as numbers (l, 2.3), or color (black , red, green) may be determined by any means, such as display, as long as the user can judge it with their five senses and it can be processed by a computer.

In the present invention below.

i) A bond common to the starting material and the product (symbol -) is called a colorless bond, ii) a bond that exists only in the starting material (symbol +) is called a heavy bond, and iii) a bond that is common to the product A bond (symbol...) that only exists is called an incoming bond 1.

The double bond and the incoming bond will be collectively referred to as the r-colored bond 1.

Specifically, the types of bonds that appear in the imaginary transition structure in the present invention are summarized in Table 1. In Table 1, the horizontal numbers mean indicators of bond entry and exit.

In Table 1, for example, the bond represented by the symbol "...J" is a single 1n-bond and can be represented by a pair of numbers (0+1). Here, 0 is the bond before the reaction. +1 means that there is no bond in the original system, and +1 means that a single bond has occurred in the product system after the reaction.Similarly, the bond represented by "10" is a single bond ( single out-bond
) and is expressed as (l-1), which means that a single bond exists in the original system before the reaction, but the single bond disappears in the product system after the reaction. Furthermore, the bond represented by (2-1) is an outstanding double bond.
singly cleaved) There is a te□, and it is expressed as r±1.

In this way, the type of bond is also a pair of numbers = (a, b)
[However, a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in the bond multiplicity in the chemical reaction.] In this case, the bond multiplicity is two or more. Even if there is, it can be written concisely. Note that in the notation (a, b), the comma (1) may be omitted. Furthermore, this notation is particularly preferable for storing records of chemical reactions because it does not require much storage capacity and can be directly processed by a computer.

Alternatively, the chemical reaction may be performed using a connection table containing information about each node, the binding partner node that binds to the node, and the bonds between the nodes.
It is expressed as

A bonding table for the hydrolysis reaction of the above ester is shown in Table 2. Note that the connection table also includes information regarding the two-dimensional coordinates (xy coordinates) of each node.

As shown in Table 2, the bond table includes all nodes and their two-dimensional coordinates (nodes ( 1) is a list in which all nodes connected to each node and the types of connections between these nodes are listed in order of node number.

Note that it is possible to create a bonding table based on the imaginary transition structure of a reaction, and conversely, if the bonding table contains position information of each node, it is possible to create an imaginary transition structure from the bonding table. . In other words, it can be said that the imaginary transition structure and the bond table are two sides of the same coin as a form of registration and display of chemical reaction information.

The connection table may also include input information regarding the position coordinates of each node, etc., as described above. In addition, the imaginary transition structure and/or the connection table may contain additional information as desired.
Information regarding the charge and stereochemistry of each node; various physical property values and spectral information of the chemical substances involved in the reaction; and the enthalpy, temperature, time, and catalyst used of the reaction;
Information regarding the atmosphere, reaction phase, reaction yield, presence or absence of by-products, etc. may be described. Furthermore, reaction groups, reaction numbers, etc. may be attached to each imaginary transition structure and/or bond table in order to facilitate the accumulation, management, and search of chemical reaction information.

First, based on the imaginary transition structure of a chemical reaction, the structure of the starting material and/or product is obtained by the method described below.

Imaginary transition structure (IT
SI): (8) (II) Delete the incoming bond (symbol...) from (II) to make it non-bonded.

Then, the remaining colorless bonds (symbol -) and outbound bonds (inside the symbol) are expressed by ordinary bond representations according to their bond multiplicity.

The following structural formula is obtained. These structural formulas represent the basic threads of the above chemical reaction, that is, the structural formulas of the starting materials involved in the reaction.

In the present invention, the operation of extracting yarn from this ITS is called "projection to yarn".
thestarting stage, below P
We will call it S.

Also, the outgoing coupling (in the symbol) is deleted from ITSI to make it non-coupling. Then, when the remaining colorless bonds (symbol -) and incoming bonds (symbol...) are expressed in normal bond representation according to their bond multiplicity, we get the following structural formula: (7) H-0 statement (8) (+1) is obtained. These structural formulas represent the production system of the above chemical reaction, that is, the structural formulas of the products involved in the reaction.

In the present invention, the operation of extracting a generation system from this ITS is performed by projecting the operation to one generation system J (projection t
.

The product stage (hereinafter abbreviated as PP).

When the ITS is a three-dimensional imaginary transition structure, the structures of the starting material and the product material can be transformed into a three-dimensional structural diagram by projection operations onto the filament (PS module) and projection operations onto the production system (PP module). obtained as.

By performing the information processing of the present invention based on ITS, chemical substance information can be stored in the form (
It is obtained as a structural formula or a three-dimensional structural diagram) and can be visually understood and judged immediately by those who intend to use this information.

Margin below Next, based on the bond table of the chemical reaction, start materials and/or
Alternatively, a bond table for the product substance can be obtained by the method described below.

For example, in the bond table representing the above-mentioned ester hydrolysis reaction, the bonds between nodes are represented by a pair of numbers (a, b) as shown in Table 2 [where a is an integer representing the bond multiplicity in the starting material; , b is an integer representing the change in bond multiplicity in a chemical reaction. When expressed as 1, the projection onto the filament (PS) is specifically expressed as (a, b) for the bond between each node. b) This is done by replacing the notation with (IIL) notation and then creating a new connection table based on this notation.

Note that this replacement operation is not simply limited to the notation (a), but also includes notation using other types of means that represent equivalent information, that is, the presence or absence of connections between nodes and the multiplicity of connections.

The binding table obtained for the starting materials is shown in Table 3. Note that the connection table also includes information regarding the two-dimensional coordinates (Xy coordinates) of each node.

In addition, the projection (PP) to the generation system is specifically defined for each (a, b
) Regarding the notation, first perform addition processing such as a+b=c. The obtained C value means the multiplicity of bonds between nodes in the product after one reaction. Next, (a, b) notation for the connection between each node is (c)
This is done by replacing the notation with the notation and then creating a new join table based on this notation.

Note that this replacement operation is not simply limited to the notation (C), but also includes notation using other types of means that represent information equivalent to the notation (C), that is, the presence or absence of connections between nodes and the multiplicity of connections.

The bond table obtained for the product substances is shown in Table 4. Note that the connection table also includes information regarding the two-dimensional coordinates (Xy coordinates) of each node.

According to the information processing of the present invention based on the connection table, computer processing can be performed directly, and chemical substance information can be easily obtained within a short period of time. Furthermore, when recording and storing the obtained material information, it does not occupy the large space U°.

The structure diagram and bond table regarding this chemical substance can also be arbitrarily converted to each other, similar to the relationship between the imaginary transition structure representing a chemical reaction and the bond table. Therefore, for example, a PS or PP module is performed on a bond table, and then the resulting bond table is converted into a structure diagram to obtain a structure diagram for the yarn or production system.

The structural diagrams and/or bonding tables for substances involved in chemical reactions obtained in this way may be further recorded and stored (registered) in a computer as substance information, or alternatively, they may be stored in a computer using suitable display and recording means. It may also be displayed or recorded via.

Registration in the computer may be performed by recording and saving in the main storage device within the computer, or by recording and saving via a suitable recording medium (magnetic disk, optical disk, magnetic tape, etc.).

The display record can be recorded on various recording materials such as plain paper using a suitable recording device, or displayed on a color cathode ray tube connected to a computer or electronic device.

Registration and display of chemical substance information may be performed by combining the above structure diagram and bond table. Alternatively, the structural diagram of the fiber and the production system may be displayed and recorded at the same time, centering on the chemical reaction, and furthermore, the ITS may also be displayed and recorded together.

Note that the connection table may also include information regarding the position coordinates of each node, etc., as described above.

Furthermore, in the structure diagram and/or bond table, if desired, information on the charge and stereochemistry of each node; various physical property values and spectral information of the chemical substance; and reaction groups involved in the chemical substance, reaction conditions 1 reaction Information regarding yield, presence or absence of by-products, etc. may also be written.

If a structural diagram or bonding table registered in a computer contains such additional information, the structural diagram or bonding table can be used as a database for a chemical substance structure search system, a chemical reaction search system, or an organic synthesis design system. It can be widely used for. Furthermore, even when a synthetic reaction involves multiple steps, intermediate substances (main products) and byproducts obtained by each step of the reaction can be clearly indicated along with the reaction system.

When registering the above structure diagram and/or combination table in a computer, a substance number may be assigned to each structure diagram and/or combination table in order to facilitate the accumulation, management, and retrieval of chemical substance information. Good and also the structure diagram and/or
Alternatively, substance names may be registered together for each combination table.

Furthermore, by combining already registered chemical reaction information and chemical substance information obtained by the method of the present invention, we can design molecules that focus on specific properties of substances, determine synthetic routes for organic compounds, and synthesize unknown compounds. It can be effectively used over a wide range of fields in which computers are used in chemistry, such as automatic structure determination.

Below, the chemical reaction information processing method of the present invention will be further explained using another example.

[Example 1] Reaction of adding n-butyllithium to acetone This chemical reaction is CH5 CH3-C+CH3CH2C)12CH2LiCH.

→C1(3CCH2CH2CH2CH3OH(reaction formula 2
). The imaginary transition structure of the reaction can be expressed as follows.

H(8) (10) (ITS
2) (θ) By applying a PS module and a PP module to the above ITS2, the structural formulas of the yarn and the production system were obtained.

(7) (2) CH3 (3) Quantity H (8) (10) Production system (7) (2) CH3 (3) CHs G CH2G32G)12 0H3ITS
Table 5 shows the connection table corresponding to 2.

By applying the PS module and the PP module to this bond table, a bond table for the yarn and the production system was obtained. The resulting combination table is shown in Tables 6 and 7.
Shown in the table.

[Example 2] Acylation reaction by Friedel-Krach reaction This chemical reaction is expressed as follows.

The imaginary transition structure of the reaction and the structural formulas of the yarn and production system obtained by applying PS and PP modules are shown below.

P.S. → (7) PP → (7) (12) CHs　H(10) Table 8 shows the combination table corresponding to 1TS3.

By applying PS and PP modules to this bonding table, a bonding table for the yarn and the production system was obtained. The resulting combination tables are shown in Tables 9 and 10.

The blank space below [Example 3] Beckmann rearrangement This chemical reaction is as follows: (Reaction formula 4) % Formula % The imaginary transition structure of the reaction, and the structural formula of the filament and production system obtained by applying PS and PP modules, respectively. It is shown below.

Below, the connection table corresponding to the blank space (original yarn) (production system) ITS4 is shown in Table 11.

By applying PS and PP modules to this bonding table, a bonding table for the yarn and the production system was obtained. The resulting combination tables are shown in Tables 12 and 13.

[Example 4] Methylation reaction of cycloheptanone This chemical reaction is represented by a series of reactions A-C:

(1) The imaginary transition structure of the A-stage reaction, and the structural formulas of the yarn and production system obtained by applying PS and PP modules, respectively, are shown below.

(8) 6 (ITS5) 1+ (Yarn) (Generation system) Table 14 shows the combination table corresponding to ITS5.

By applying PS and PP modules to this bonding table, a bonding table for the yarn and the production system was obtained. The resulting combination tables are shown in Tables 15 and 16.

The imaginary transition structure of the B-stage reaction and the structural formula of the product system obtained by applying the PP module are shown below in the margin (2).

The imaginary transition structure of the P (3) C-stage reaction and the structural formula of the product system obtained by applying the PP module are shown below.

PP Procedural amendment 1986 2J] 4F+

Claims (1)

[Claims] 1. A method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, wherein the information regarding the chemical reaction is based on a topologically superimposed structure of the starting material. and the structure of the product: (1) bonds between nodes that exist in common in the starting material and product, (2) bonds between nodes that exist only in the starting material, and (3) bonds that exist only in the product. (3) The structure of the starting material is obtained by deleting the bonds between the nodes that exist only in the generated material. A method of processing chemical reaction information consisting of: 2. The method for processing chemical reaction information according to claim 1, wherein the imaginary transition structure is a two-dimensional structural diagram, and the structure of the starting material is obtained as a structural formula. 3. The method for processing chemical reaction information according to claim 1, characterized in that the structure of the starting material is recorded and saved as chemical substance information. 4. A method for processing chemical reaction information according to claim 1, characterized in that the structure of the starting material is displayed and recorded on a recording material or on the screen of a display device. 5. A method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, the information regarding the chemical reaction comprising a topologically superimposed structure of the starting material and a structure of the product. (1) Bonds between nodes that exist in common in the starting material and product material, (2) Bonds between nodes that exist only in the starting material, and (3) Bonds between nodes that exist only in the product material. The connections between each node, each represented separately,
and a bonding table containing information about said nodes, and from said bonding table (3) obtaining a bonding table for said starting material by deleting bonds between nodes that exist only in the product material; processing method. 6. In the above bond table, the bonds between nodes are represented by a pair of numbers (a, b) [where a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in bond multiplicity in the chemical reaction. The method for processing chemical reaction information according to claim 5, characterized in that (a, b) is replaced by a. 7. The chemical reaction information processing method according to claim 5, wherein the connection table includes two-dimensional or three-dimensional coordinates of each node. 8. The method for processing chemical reaction information according to claim 7, further comprising obtaining a structural formula or a three-dimensional structural diagram of the starting material. 9. The chemical reaction according to claim 5 or 8, wherein the bond table and/or structural formula or three-dimensional structural diagram obtained for the starting material is recorded and stored as chemical substance information. How information is processed. 10. A method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, the information regarding the chemical reaction comprising a topologically superimposed structure of the starting material and a structure of the product. (1) Bonds between nodes that exist in common in the starting material and product material, (2) Bonds between nodes that exist only in the starting material, and (3) Bonds between nodes that exist only in the product material. Chemical reaction information that is given as an imaginary transition structure that is expressed separately from each other, and that the structure of the product is obtained by (2) deleting bonds between nodes that exist only in the starting material from this imaginary transition structure. processing method. 11. The method of processing chemical reaction information according to claim 10, wherein the imaginary transition structure is a two-dimensional structural diagram, and the structure of the product is obtained as a structural formula. 12. A method for processing chemical reaction information according to claim 10, characterized in that the structure of the produced substance is recorded and saved as chemical substance information. 13. A method for processing chemical reaction information according to claim 10, characterized in that the structure of the produced substance is displayed and recorded on a recording material or on the screen of a display device. 14. A method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, the information regarding the chemical reaction comprising a topologically superimposed structure of the starting material and a structure of the product. (1) Bonds between nodes that exist in common in the starting material and product material, (2) Bonds between nodes that exist only in the starting material, and (3) Bonds between nodes that exist only in the product material. It is given as a bond table containing the bonds between each node, each represented separately, and information about the node, and from this bond table, (2) the bonds between nodes that exist only in the starting material are deleted. A method for processing chemical reaction information consisting of obtaining a bond table for products. 15. In the above bond table, the bonds between nodes are represented by a pair of numbers (a, b) [where a is an integer representing the bond multiplicity in the starting material, and b is an integer representing the change in bond multiplicity in the chemical reaction. ], and after performing the addition a+b=c based on (a, b), (a, b) is replaced by c. Claim 14 How to process the chemical reaction information described. 16. The method for processing chemical reaction information according to claim 14, wherein the connection table includes two-dimensional or three-dimensional coordinates of each node. 17. Claim 1 characterized in that a structural formula or three-dimensional structural diagram is further obtained for the above-mentioned product substance.
A method for processing chemical reaction information as described in Section 4. 18. Claim 14, characterized in that the bond table and/or structural formula or three-dimensional structural diagram obtained for the product substance is recorded and stored as chemical substance information.
or 17. 19. A method for processing information regarding a chemical reaction that produces at least one product from at least one starting material, the information regarding the chemical reaction comprising a topologically superimposed structure of the starting material and a structure of the product. (1) Bonds between nodes that exist in common in the starting material and product material, (2) Bonds between nodes that exist only in the starting material, and (3) Bonds between nodes that exist only in the product material. i) from this imaginary transition structure, (3) obtaining the structure of the starting material by deleting bonds between nodes that exist only in the generated material; ii) from this imaginary transition structure, (2) obtaining the structure of the product by deleting bonds between nodes that exist only in the starting material; and iii) the structure of the obtained starting material and the structure of the product. A method for processing chemical reaction information, comprising the step of displaying and recording on the same recording material or on the same screen of a display device. 20. Processing of chemical reaction information as set forth in claim 19, characterized in that the imaginary transition structure is displayed and recorded on the same recording material or on the same screen of a display device together with the structure of the starting material and the structure of the product substance. Method.