CN115796120A - Chemical structural formula drawing method, keyboard and terminal - Google Patents
Chemical structural formula drawing method, keyboard and terminal Download PDFInfo
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- CN115796120A CN115796120A CN202310077638.4A CN202310077638A CN115796120A CN 115796120 A CN115796120 A CN 115796120A CN 202310077638 A CN202310077638 A CN 202310077638A CN 115796120 A CN115796120 A CN 115796120A
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Abstract
The invention discloses a chemical structural formula drawing method, a keyboard and a terminal, belonging to the field of chemical structural formula construction, wherein the method comprises the following steps: numbering the input chemical structure sites, and inputting the numbers through keys to further determine the current editing sites; and continuously inputting the corresponding chemical structure at the current editing site until the target chemical structural formula is input. According to the invention, the positions of the chemical structures are automatically numbered, so that the selection of the editing positions is realized, and on the basis, the input of the target compound can be realized only by correspondingly inputting the corresponding chemical structures, and the mapping relation between the structural formula and the name is not required to be established in the whole drawing process, so that the method is simple, convenient and quick, can comprehensively realize the drawing of the chemical structural formula, is more accurate and direct compared with the direct touch selection of a small interface, and simultaneously avoids the complexity of the large-interface mouse dragging operation.
Description
Technical Field
The invention relates to the field of chemical structural formula construction, in particular to a chemical structural formula drawing method, a keyboard and a terminal.
Background
With the progress of organic chemical research, it is inevitable to edit chemical structural formulae at the PC side or the mobile side. At present, the common chemical structural formula drawing method is to select a basic structural unit by a mouse and delete and change the structural unit at a corresponding structural site. However, since the molecular structures presented by different interactive pages are different in size, the chemical structural formula is complex, and the editing interface is limited, adding a chemical bond to a corresponding site often causes misoperation, that is, the corresponding site cannot be accurately selected, which is more obvious at the mobile end.
In order to solve the problem of the above-mentioned misoperation, the prior art further proposes to establish a mapping relationship between the structural formula and the name thereof, and when editing the corresponding chemical structural formula, the corresponding chemical structural formula can be obtained by inputting the name of the structural formula.
Disclosure of Invention
The invention aims to overcome the problems in the prior art and provides a chemical structural formula drawing method, a keyboard and a terminal.
The purpose of the invention is realized by the following technical scheme: a method for drawing a chemical structural formula, the method comprising the steps of:
numbering the input chemical structure sites, and inputting the numbers through keys to further determine the current editing sites;
and continuously inputting the corresponding chemical structure at the current editing site until the target chemical structural formula is input.
In one example, the numbering the input chemical structure site further comprises:
a chemical structural input keyboard is constructed, and the keyboard comprises basic structure keys, element symbol keys, key keys and number keys.
In one example, the atom corresponding to the current editing site is highlighted.
In one example, the entering the corresponding chemical structure at the current editing site further comprises:
and detecting the currently input partial chemical structure, providing a plurality of reference chemical structural formulas with high similarity with the currently input partial chemical structure, and realizing the input of the target chemical structural formula by selecting the reference chemical structural formulas.
In one example, the entering the corresponding chemical structure at the current editing site further comprises:
detecting characteristic functional groups of the currently input partial chemical structures to obtain a plurality of reference chemical structural formulas matched with the characteristic functional groups;
classifying the functional groups in the reference chemical structural formula, and determining the category of the final reference chemical structural formula through a classification label selected by a user;
and selecting a corresponding reference chemical structural formula from the final class of reference chemical structural formulas to realize target chemical structural formula input.
In one example, obtaining a reference chemical structural formula matching the currently input partial chemical structure further includes:
and correcting the sequence of the plurality of reference chemical structural formulas by combining the input habits of the user.
In one example, the input of the chemical structure further comprises:
and identifying the chemical structural formula in the uploaded image, and converting the chemical structural formula into an editable chemical structure so as to realize the input of the chemical structure.
It should be further noted that the technical features corresponding to the above-mentioned method examples can be combined with each other or substituted to form a new technical solution.
The invention also comprises a chemical structural formula drawing keyboard, the chemical structural formula drawing method formed by combining any one or more of the above examples has the same inventive concept, and the keyboard comprises basic structure keys, element symbol keys, key keys and number keys;
after numbering the input chemical structure sites, inputting numbers by selecting corresponding number keys to determine current editing sites;
and continuously inputting the corresponding structure at the current editing site by selecting the basic structure keys and/or the element symbol keys and/or the key keys and/or the number keys until the target chemical structural formula is input.
In one example, the element symbol keys include a common element symbol key and a drop down key, and selection of the drop down key displays the entire element period table corresponding key.
It should be further noted that the technical features corresponding to the above keyboard examples may be combined with each other or replaced to form a new technical solution.
The present invention also includes a storage medium having stored thereon computer instructions which, when executed, perform the steps of any one or more of the above-described example compositions to form a chemical structural formula drawing method.
The present invention also includes a terminal comprising a memory and a processor, wherein the memory stores computer instructions executable on the processor, and the processor executes the computer instructions to perform the steps of the method for drawing a chemical structural formula according to any one or more of the above examples.
Compared with the prior art, the invention has the beneficial effects that:
1. the utility model has the advantages of utilize to the automatic serial number of chemical structure position, and then realize the selection of editing the position, only need to continue to correspond on this basis and input corresponding chemical structure again and can realize the input of target compound, whole drawing process need not to establish the mapping relation between structural formula and the name, and is simple and convenient and quick, can realize the drawing of chemical structural formula comparatively comprehensively, compares in the selection of the direct touch of little interface, and more accurate and directness has also avoided the loaded down with trivial details nature of big interface mouse dragging operation simultaneously.
2. By generating the reference chemical structural formula with high similarity to the currently input partial chemical structure, the user can be helped to realize the quick drawing of the target chemical structural formula so as to reduce the drawing time.
3. The orders of the multiple reference chemical structural formulas are corrected by combining the input habits of the user, so that a reference result which is more matched with the currently input partial chemical structure can be obtained, and the user can conveniently and quickly select to obtain the target chemical structural formula.
4. The method has the advantages that more reference chemical structural formulas are obtained by matching with the characteristic functional groups of the currently input partial chemical structures, and the reference chemical structural formulas are classified, so that the matching times of the subsequently currently input partial chemical structures and the chemical structures in the data set are greatly reduced, the final reference chemical structural formulas with high matching degree with the currently input partial chemical structures are quickly and accurately obtained, and a user is helped to quickly draw the target chemical structural formulas.
5. The method supports picture input, can edit the chemical structural formula obtained based on the picture input, can correct the structure with error identification, saves input time and meanwhile guarantees the accuracy of the input chemical structure.
Drawings
The accompanying drawings, which are included to provide a further understanding of the invention and are incorporated in and constitute a part of this application, illustrate embodiment(s) of the invention and together with the description serve to explain the invention without limiting the invention.
FIG. 1 is a schematic diagram of a keyboard in one example of the invention;
FIG. 2 is a flow chart of an exemplary method of the present invention;
FIG. 3 is a flow chart of a method of a preferred example of the present invention;
FIG. 4 is a schematic diagram illustrating the implementation of steps S1'-S6' in an example of the present invention;
FIG. 5 is a schematic diagram of the chemical structure of the input interface in step S1 ″ in accordance with an embodiment of the present invention;
FIG. 6 is a schematic diagram of the chemical structure of the associative interface in step S1 ″ in an example of the present invention;
FIG. 7 is a schematic diagram of the chemical structure in the input interface of step S2 ″ in accordance with an example of the present invention;
FIG. 8 is a schematic diagram of the chemical structure of the associative interface in step S2 ″ in an example of the present invention.
Detailed Description
The technical solutions of the present invention will be described clearly and completely with reference to the accompanying drawings, and it is to be understood that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
In the description of the present invention, it should be noted that directions or positional relationships indicated by "center", "upper", "lower", "left", "right", "vertical", "horizontal", "inner", "outer", and the like are directions or positional relationships described based on the drawings, and are only for convenience of description and simplification of description, but do not indicate or imply that the device or element referred to must have a specific orientation, be constructed and operated in a specific orientation, and thus, should not be construed as limiting the present invention. Furthermore, ordinal words (e.g., "first and second," "first through fourth," etc.) are used to distinguish between objects, and are not limited to the order, but rather are to be construed to indicate or imply relative importance.
In the description of the present invention, it should be noted that, unless otherwise explicitly stated or limited, the terms "mounted," "connected," and "connected" are to be construed broadly, and may be, for example, fixedly connected, detachably connected, or integrally connected; can be mechanically or electrically connected; they may be connected directly or indirectly through intervening media, or they may be interconnected between two elements. The specific meanings of the above terms in the present invention can be understood in specific cases to those skilled in the art.
In addition, the technical features involved in the different embodiments of the present invention described below may be combined with each other as long as they do not conflict with each other.
In one example, a method for drawing a chemical structural formula is suitable for drawing chemical structural formulas of a PC terminal, a mobile terminal, and the like, and specifically includes the following steps:
numbering the input chemical structure sites, and inputting the numbers through keys to further determine the current editing sites;
and continuously inputting the corresponding chemical structure at the current editing site through the keys until the target chemical structural formula is input.
In the process of drawing the chemical structural formula, a basic structure such as a benzene ring is generally input first, numerical numbering is preferably performed on the chemical structural site input each time, and other numbering forms such as letter numbering can be adopted. The site represents a position where the current chemical structure can be continuously connected with other groups, for example, 6 sites exist on a benzene ring, and each site can be connected with other groups. After the positions are numbered, the user selects the corresponding numbered position to select the corresponding position as the current editing position, and further draws the chemical structure. It should be noted that each site and its number also have a corresponding mapping relationship, so when the user selects the corresponding number, the corresponding site can be selected, thereby implementing the drawing of the chemical structural formula.
In this example, utilize and number the chemical structure position automatically, and then realize the selection of editing the position, only need to correspond on this basis and input the input that corresponds the chemical structure and can realize target compound again, whole drawing process need not to establish the mapping relation between structural formula and the name, and is simple and convenient and quick, can realize the drawing of chemical structural formula comparatively comprehensively, compares in the selection of little interface direct touch, and more accurate and directness has also avoided big interface mouse to drag the loaded down with trivial details nature of operation simultaneously.
In one example, numbering the input chemical structure sites further comprises:
a chemical structural input keyboard is constructed, which includes infrastructure keys, element symbol keys, key keys, numeric keys, and other keys. Specifically, as shown in fig. 1, the basic structure is a basic structure for drawing a chemical structure, such as a benzene ring, and the basic structure key is a key mapped with the basic structure; the element symbols are symbols corresponding to all elements in the element periodic table, and the element symbol keys are keys mapped with the element symbols; the keys are formed by bonding modes such as carbon-carbon bonds, carbon-hydrogen bonds and the like, and the key buttons are keys mapped with the corresponding keys; the number keys are used for selecting sites, and when the numbers are coded in an alphabetic form, the number keys can be changed into alphabetic keys along with the codes, and the number keys are keys mapped with all numbers; other keys include a site multiple selection shift, function keys (e.g., by generating multiple carbon atoms), and the like.
In this example, the editing input of the chemical structure is fed back to the drawing interface (input interface) by querying the input coding information of the chemical group and converting the coding information into a corresponding group structure. Specifically, the encoding of chemicals in this example is accomplished using the simplified molecular linear input specification SMILES, i.e., a specification in which the molecular structure is explicitly described by an ASCII string, and a compound is convertible to a compound structure by SMILES linear notation. As shown in fig. 2, a chemical group set library is established and corresponding codes are stored, and by giving mapping relationships between ID numbers of all chemical groups and the codes of the chemical groups, when a user triggers a benzene ring key, the ID associated with the key queries the codes of the benzene ring in the chemical group set library and converts the codes into corresponding group structures to be fed back to a drawing interface. And finally, any chemical structure can be drawn through the matching of the keys.
In an example, when the number is input to further determine the current editing site, the atom corresponding to the selected site is highlighted, and the atom added last is defaulted as the highlighted atom, so that if the user needs to continue drawing a new group at the site, the user does not need to select the site again through the number keys, and repeated site selection operation is avoided.
In one example, the process of drawing the current chemical structural formula further comprises:
and detecting the currently input partial chemical structure, and matching a plurality of reference chemical structural formulas with high chemical structure similarity for the currently input partial chemical structure in the database. Specifically, similarity calculation can be performed through the topological fingerprint Tanimoto, preferably, a plurality of reference chemical structural formulas are arranged from high to low according to the similarity of partial chemical structures currently input, and since a user knows the chemical structural formula of the target compound, the user directly selects the reference chemical structural formula to realize target chemical structural formula input if the reference chemical structural formula includes the target chemical structural formula, so that the target chemical structural formula is quickly drawn, the drawing time is reduced, and the method is particularly suitable for the drawing scene of complex molecules.
In one example, because the compound is a great variety and number, achieving a fast "prediction" to a target compound has a certain difficulty in drawing a structure, and in order to reduce the drawing time of a chemical structural formula, the method further includes, when inputting a corresponding chemical structure at a current editing site:
detecting the characteristic functional groups of the currently input partial chemical structures to obtain a plurality of reference chemical structural formulas matched with the characteristic functional groups; specifically, the group codes in the established chemical group set library are sequentially matched with the currently input partial chemical structure codes, the molecules containing the currently input partial chemical structure functional groups are labeled, and a plurality of reference chemical structural formulas matched with the characteristic functional groups are obtained.
And classifying the functional groups in the reference chemical structural formula, determining the category of the final reference chemical structural formula through the classification label selected by the user, and finally realizing the input of the target chemical structural formula by selecting the corresponding reference chemical structural formula from the final category reference chemical structural formula. Specifically, label classification processing is carried out in the molecular assembly library according to functional groups, compound classification functional group labels comprise carboxyl, sulfonic groups, lipid groups, acyl halide groups, amide groups, cyano groups, aldehyde groups, ketone carbonyl groups, hydroxyl groups, sulfydryl groups, amino groups, triple bonds, double bonds, alkoxy groups, halogens and nitro groups, when a user selects one or more labels, the compounds containing the selected labels form a new subset, the range of the reference compounds is further narrowed through the functional group labels, the matching times of a part of subsequent currently input chemical structures and chemical structures in a data set are further greatly reduced, a final reference chemical structural formula with high matching degree with the part of currently input chemical structures is rapidly and accurately conjointed, and the user is helped to rapidly draw a target chemical structural formula.
Preferably, after determining the category (one category or multiple categories) of the final reference chemical structural formula, similarity matching is performed on a plurality of final reference chemical structural formulas and the currently input partial chemical structures, and the final reference chemical structural formulas are ranked according to similarity from high to low, so that the most possible chemical structural formula is recommended for the user. In this example, according to the similarity method of the topological fingerprints Tanimoto, the similarity between the compounds in the subset and the structure currently drawn by the user is calculated in sequence, the compounds are arranged in a descending order according to the similarity, and the first three compounds are selected for recommendation.
In one example, when matching a plurality of reference chemical structural formulas with high similarity for the currently input partial chemical structure, the method further includes:
and correcting the sequence of the plurality of reference chemical structural formulas by combining the input habit of the user, and if the reference chemical structural formulas comprise compound structural formulas input frequently by the user, giving higher weight to the compound structural formulas input frequently so as to enable the compound structural formulas to be positioned at the head of the recommended structure. Alternatively, the research direction of the user can be determined according to the inputted compound structural formula of the user, and the recommendation weight of the reference chemical structural formula can be further adjusted. In this example, the input habit of the user is combined to correct the sequence of the plurality of reference chemical structural formulas, so that a reference result more matched with the currently input partial chemical structure can be obtained, and the user can conveniently and quickly select to obtain the target chemical structural formula.
In one example, the drawing of the chemical structural formula is a multi-step continuous process, and if the chemical structure drawn in the second step by the user is a substructure of the first-time association result (a plurality of reference chemical structural formulas generated based on the input of the first-step chemical structure), the second-time association result should not have a repeated structure, and the reference chemical structural formula of the next batch is automatically displayed.
In one example, the input of the chemical structure further comprises:
and identifying the chemical structural formula in the uploaded image, and converting the chemical structural formula into an editable chemical structure so as to realize the input of the chemical structure. Specifically, OSRA (optical structure recognition program) can be used to convert chemical structural formulae in pictures into a format capable of editing, such as SMILES or the like. The invention supports picture input, can be used as original input or intermediate input, and the chemical structural formula obtained based on the picture input can be edited, thereby correcting the structure of the recognition error, saving the input time and ensuring the accuracy of the input chemical structure.
In summary, the method for drawing a chemical structural formula according to the present invention may further include an associative function, that is, a reference chemical structural formula is generated for a currently inputted partial chemical structural formula, where the reference chemical structural formula includes a target chemical structural formula, and at this time, the above examples are combined, as shown in fig. 3, and a preferred example of the present invention includes the following steps:
s0: constructing a chemical structural formula input keyboard;
s1: identifying a chemical structural formula in the uploaded image, and converting the chemical structural formula into an editable chemical structure; or, inputting the corresponding chemical structure through a keyboard;
s2: numbering the input chemical structure sites, inputting numbers through keys to further determine the current editing sites, and highlighting atoms corresponding to the current editing sites;
detecting a currently input partial chemical structure, providing a plurality of reference chemical structural formulas with high similarity with the currently input partial chemical structure, or detecting a characteristic functional group of the currently input partial chemical structure to obtain a plurality of reference chemical structural formulas matched with the characteristic functional group, classifying the functional groups in the reference chemical structural formulas, and determining the category of the final reference chemical structural formula through a classification label selected by a user; meanwhile, correcting the sequence of the plurality of reference chemical structural formulas by combining the input habit of the user, and adjusting the sequence position of the reference chemical structural formulas;
s3: continuing to input the corresponding chemical structure at the current editing site, and giving an associative reference chemical structural formula (an associative result) based on the currently input chemical structure by the associative interface; if a target chemical structural formula is given by referring to the chemical structural formula, selecting the target chemical structural formula to realize the input of the target chemical structural formula; and if the reference chemical structural formula does not give the target chemical structural formula, continuously inputting the chemical structure through the keyboard until drawing of the target chemical structural formula is completed or the target chemical structural formula is given by referring to the chemical structural formula.
In order to illustrate the technical concept of the present invention, specific implementation steps of a chemical structural formula drawing method without introducing an association function and a chemical structural formula drawing method with introducing an association function will be described by using an embodiment.
First, the above examples are combined to obtain an example of a chemical formula drawing method without introducing an associative function, where the target formula is:
correspondingly, the construction of the chemical structural formula at this time comprises the following steps:
s1': click on benzene ring
The key is pressed, all atomic systems are automatically labeled, and the obtained chemical structural formula is as follows:
s2': and then sequentially inputting: "5",
", at which time a pop-up occurs, the user enters 2 and determines to add two carbon atoms at position 5, at which time:
and S3': and then sequentially inputting: "7",
", obtaining:
s4': and then sequentially inputting: "4",
", obtaining:
and S5': re-input "
", obtaining:
s6': then inputting '9' and 'O' in sequence to obtain a target structure:
in summary, the steps S1'-S6' are performed as shown in fig. 4, and referring to fig. 4, it can be seen that at least 6 steps are required for drawing the target molecular formula of the present invention in the process of drawing the chemical structural formula without introducing the associative function. Based on the drawing method, the structural formula of the compound can be accurately drawn, the corresponding group is input through a key in the whole drawing process, misoperation cannot occur, and meanwhile, the new compound which is not stored in the database can be drawn.
When the method of the invention introduces an associative function, the same target molecular formula is drawn, which now comprises the steps of:
s1': click on benzene ring
A key, wherein the chemical structural formula of the input interface is shown in fig. 5, and the chemical structural formula displayed in the association interface is shown in fig. 6;
s2': two carbon atoms are added at the position 5, the chemical structural formula of the input interface is shown as figure 7, and the chemical structural formula shown in the associative interface is shown as figure 8;
referring to fig. 8, the target chemical structural formula can be drawn by selecting the second reference chemical structural formula, and compared with a structural formula drawing method without introducing the association function, 4 steps are saved after introducing the association function, so that the method is more convenient and faster, and the time cost is greatly saved.
It should be further noted that, after adding two carbon atoms at position 5 in step S2 ″, the currently inputted chemical structure is a substructure of the first association result, and the first association result is not displayed by default because the target chemical structure does not exist in the first association result (if exists, the user has selected to complete the drawing of the target chemical structure), based on the currently inputted structure ″.
And automatically displaying the next batch of associated results. In this example, a batch of associations included 3 reference chemical structural formulas.
The invention relates to a chemical structural drawing keyboard, which comprises basic structure keys, element symbol keys, key keys, number keys, other keys and the like. As shown in fig. 1, the basic structure is a basic structure for drawing a chemical structure, such as a benzene ring, and the basic structure keys are keys mapped with the basic structure; the element symbols are symbols corresponding to all elements in the element periodic table, and the element symbol keys are keys mapped with the element symbols; the bond is formed by bonding modes such as carbon-carbon bond, carbon-hydrogen bond and the like, and the bond key is a key mapped with the bond; the number keys are used for selecting sites, and when the numbers are coded in an alphabetic form, the number keys can be changed into alphabetic keys along with the codes, and the number keys are keys mapped with all numbers; other keys include a site multiple selection shift, function keys (e.g., by generating multiple carbon atoms), and the like. At this time, the user can realize the drawing of the chemical structural formula by pressing the key, and the method comprises the following steps:
when a user inputs an infrastructure or obtains an editable chemical structure through picture identification, automatically numbering a currently input infrastructure site, and at the moment, the user inputs a number by selecting a corresponding number key so as to determine a current editing site;
and the user continues to input the corresponding structure at the current editing site by selecting the basic structure key and/or the element symbol key and/or the key and/or the number key and/or other keys until the target chemical structural formula is input.
In this example, the editing input of the chemical structure is fed back to the drawing interface by querying the input coding information of the chemical group and converting the coding information into a corresponding group structure. Specifically, the encoding of chemicals in this example is accomplished using the simplified molecular linear input specification SMILES, i.e., a specification in which the molecular structure is explicitly described by an ASCII string, and a compound is convertible to a compound structure by SMILES linear notation. Firstly, a chemical group set library is established and corresponding codes are stored, and by giving mapping relations between all chemical group ID numbers and the chemical group codes, if a user triggers a benzene ring key, the ID related to the key inquires the codes of the benzene ring in the chemical group set library, and then the codes are converted into corresponding group structures to be fed back to a drawing interface. And finally, any chemical structure can be drawn through the matching of the keys.
In one example, the element symbol keys include a common element symbol key and a drop down key, and selection of the drop down key displays a key corresponding to the entire periodic table of elements. As shown in fig. 1, the common element symbol keys are H key, N key, etc.; clicking the drop down button "\8230:" get the entire button rendered in a periodic table of elements, as shown in table 1:
TABLE 1 Key sheet presented in periodic Table of elements
| H | ||||||||||||||||
| Li | Be | B | C | N | O | F | ||||||||||
| Na | Mg | Al | Si | P | S | Cl | ||||||||||
| K | Ca | Sc | Ti | V | Cr | Mn | Fe | Co | Ni | Cu | Zn | Ga | Ge | As | Se | Br |
| Rb | Sr | Y | Zr | Nb | Mo | Tc | Ru | Rh | Pd | Ag | Cd | In | Sn | Sb | Te | I |
| Cs | Ba | La | Hf | Ta | W | Re | Os | Ir | Pt | Au | Hg | TI | Pb | Bi | Po | At |
| Fr | Ra | Ac | Rf | Db | Sg | Bh | Hs | Mt | Ds | Rg | Cn | |||||
| Ce | Pr | Nd | Pm | Sm | Eu | Gd | Tb | Dy | Ho | Er | Tm | Yb | Lu | |||
| Th | Pa | U | Np | Pu | Am | Cm | Bk | Cf | Es | Fm | Md | No | Lr |
Through the key displayed in the form of the periodic table of the elements, the integrity of the element symbols can be ensured, so that the drawing of all structural formulas is realized.
The present application further includes a storage medium having the same inventive concept as the chemical structural formula drawing method of any one or more of the above examples, and having stored thereon computer instructions that, when executed, perform the steps of the chemical structural formula drawing method.
Based on such understanding, the technical solutions of the present embodiment or portions thereof that contribute to the prior art may be embodied in the form of a software product, which is stored in a storage medium and includes several instructions for causing a computer device (which may be a personal computer, a server, or a network device) to execute all or part of the steps of the methods according to the embodiments of the present invention. And the aforementioned storage medium includes: a U-disk, a removable hard disk, a Read-Only Memory (ROM), a Random Access Memory (RAM), a magnetic disk, an optical disk, or other various media capable of storing program codes.
The present application further includes a terminal, which has the same inventive concept as a chemical structural formula drawing method formed by any one or more of the above examples, and includes a memory and a processor, where the memory stores computer instructions executable on the processor, and the processor executes the steps of the chemical structural formula drawing method when executing the computer instructions. The processor may be a single or multi-core central processing unit or a specific integrated circuit, or one or more integrated circuits configured to implement the present invention.
Each functional unit in the embodiments provided by the present invention may be integrated into one processing unit, or each unit may exist alone physically, or two or more units are integrated into one unit.
The above detailed description is for the purpose of describing the invention in detail, and it should not be construed that the detailed description is limited to the description, and it will be apparent to those skilled in the art that various modifications and substitutions can be made without departing from the spirit of the invention.
Claims (10)
1. A method for drawing a chemical structural formula is characterized by comprising the following steps: which comprises the following steps:
numbering the input chemical structure sites, and inputting the numbers through keys to further determine the current editing sites;
and continuously inputting the corresponding chemical structure at the current editing site until the target chemical structural formula is input.
2. The method for drawing a chemical structural formula according to claim 1, wherein: before numbering the input chemical structure sites, the method further comprises the following steps:
a chemical structural input keyboard is constructed, and the keyboard comprises basic structure keys, element symbol keys, key keys and number keys.
3. The method for drawing a chemical structural formula according to claim 1, wherein: and highlighting the atom corresponding to the current editing site.
4. The method for drawing a chemical structural formula according to claim 1, wherein: the inputting of the corresponding chemical structure at the current editing site further comprises:
and detecting the currently input chemical structure, providing a plurality of reference chemical structural formulas with high similarity with the currently input chemical structure, and realizing target chemical structural formula input by selecting the reference chemical structural formulas.
5. The method for drawing a chemical structural formula according to claim 4, wherein: the inputting of the corresponding chemical structure at the current editing site further comprises:
detecting characteristic functional groups of the currently input chemical structure to obtain a plurality of reference chemical structural formulas matched with the characteristic functional groups;
classifying the functional groups in the reference chemical structural formula, and determining the category of the final reference chemical structural formula through the selected classification label;
and selecting a corresponding reference chemical structural formula from the final class of reference chemical structural formulas to realize target chemical structural formula input.
6. The method for drawing a chemical structural formula according to claim 5, wherein: obtaining a reference chemical structural formula matched with the current input chemical structure, wherein the method further comprises the following steps:
and correcting the sequence of the plurality of reference chemical structural formulas by combining the input habits of the user.
7. The method for drawing a chemical structural formula according to claim 1, wherein: the input of the chemical structure further comprises:
and identifying the chemical structural formula in the uploaded image, and converting the chemical structural formula into an editable chemical structure so as to realize the input of the chemical structure.
8. A chemical structural drawing keyboard is characterized in that: the key comprises an infrastructure key, an element symbol key, a key and a number key;
after numbering the input chemical structure sites, selecting corresponding number keys to input numbers so as to determine current editing sites;
and continuously inputting the corresponding structure at the current editing site by selecting the basic structure keys and/or the element symbol keys and/or the key keys and/or the number keys until the target chemical structural formula is input.
9. The chemical structural drawing keyboard of claim 8, wherein: the element symbol keys comprise common element symbol keys and pull-down keys, and the pull-down keys are selected to display keys corresponding to the whole element periodic table.
10. A terminal comprising a memory and a processor, the memory having stored thereon computer instructions executable on the processor, the terminal comprising: the processor, when executing the computer instructions, performs the steps of a method for chemical structure drawing as recited in any one of claims 1-7.
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| CN202310077638.4A CN115796120B (en) | 2023-02-08 | 2023-02-08 | Chemical structural formula drawing method, keyboard and terminal |
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