CN115796120B - Chemical structural formula drawing method, keyboard and terminal - Google Patents
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Abstract
The invention discloses a chemical structural formula drawing method, a keyboard and a terminal, which belong to the field of chemical structural formula construction, and the method comprises the following steps: numbering the inputted chemical structure sites, and determining the current editing site by key input of the numbers; the input of the corresponding chemical structure at the current editing site is continued until the target chemical structural formula input is achieved. According to the invention, the chemical structure sites are automatically numbered, so that the selection of editing sites is realized, the input of the target compound can be realized only by correspondingly inputting the corresponding chemical structure on the basis, the mapping relation between the structural formula and the name is not required to be established in the whole drawing process, and the drawing of the chemical structural formula can be realized more comprehensively, and compared with the direct touch selection of a small interface, the method is more accurate and direct, and meanwhile, the complexity of the dragging operation of a large-interface mouse is avoided.
Description
Technical Field
The present invention relates to the field of chemical structural formula construction, and in particular, to a method for drawing a chemical structural formula, a keyboard and a terminal.
Background
With the intensive research of organic chemistry, it is inevitable to edit chemical structural formulas at the PC side or the mobile side. At present, a common chemical structural formula drawing method is to select basic structural units by a mouse and then delete and modify the basic structural units at corresponding structural sites. However, because the molecular structures presented by different interactive pages are different in size, the chemical structural formulas are complex, the editing interfaces are limited, and the addition of chemical bonds to corresponding sites often causes misoperation, namely the corresponding sites cannot be accurately selected, so that the defect is more obvious at the mobile terminal.
In order to solve the problem of misoperation, the prior art also proposes to establish a mapping relation between a structural formula and a name thereof, when the corresponding chemical structural formula is edited, the corresponding chemical structural formula can be obtained by inputting the name of the structural formula, although the problem of misoperation is solved to a certain extent in the aspect, the method cannot edit the chemical structural formula which is not recorded and mapped in the database, and the drawing of the chemical structural formula is very limited.
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 aim of the invention is realized by the following technical scheme: a method of chemical structural formula mapping, the method comprising the steps of:
numbering the inputted chemical structure sites, and determining the current editing site by key input of the numbers;
the input of the corresponding chemical structure at the current editing site is continued until the target chemical structural formula input is achieved.
In one example, the numbering of the input chemical structure sites further comprises, prior to:
the method comprises the steps of constructing a chemical structure type input keyboard, wherein the keyboard comprises basic structure keys, element symbol keys, key keys and numeral keys.
In one example, the atom corresponding to the current editing site is highlighted.
In an example, the inputting the corresponding chemical structure at the current editing site further includes:
and detecting the partial chemical structure input at present, giving a plurality of reference chemical structural formulas with high similarity with the partial chemical structure input at present, and realizing the input of the target chemical structural formula by selecting the reference chemical structural formulas.
In an example, the inputting the corresponding chemical structure at the current editing site further includes:
detecting characteristic functional groups of a part 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 final reference chemical structural formula category through the classification label selected by the user;
selecting a corresponding reference chemical formula from the final class of reference chemical formulas to achieve the target chemical formula input.
In one example, deriving the reference chemical structural formula that matches the currently entered partial chemical structure further includes:
the ordering of the plurality of reference chemical formulas is modified in conjunction with the user's input habits.
In an 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 that the input of the chemical structure is realized.
It should be further noted that the technical features corresponding to the examples of the above method may be combined with each other or replaced to form a new technical scheme.
The invention also comprises a chemical structural formula drawing keyboard, wherein the chemical structural formula drawing method formed by combining any one or more examples has the same inventive concept, and the keyboard comprises basic structure keys, element symbol keys, key keys and digital keys;
after numbering the inputted chemical structure sites, selecting corresponding numerical keys to input the numbers so as to determine the current editing site;
and continuing 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 until the input of the target chemical structural formula is realized.
In one example, the element symbol keys include a common element symbol key and a drop-down key, the selection of which displays the entire periodic table of elements corresponding keys.
It should be further noted that the technical features corresponding to the examples of the keyboard may be combined with each other or replaced to form a new technical scheme.
The invention also includes a storage medium having stored thereon computer instructions that, when executed, perform the steps of the one chemical structural formula drawing method formed by any one or more of the example compositions described above.
The 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 steps of the chemical structural formula drawing method formed by any one or more examples.
Compared with the prior art, the invention has the beneficial effects that:
1. by automatically numbering chemical structure sites, the selection of editing sites is further realized, the input of a target compound can be realized only by continuously inputting the corresponding chemical structure on the basis, the whole drawing process does not need to establish the mapping relation between the structural formula and the name, the drawing of the chemical structural formula can be realized more comprehensively, and compared with the direct touch selection of a small interface, the method is more accurate and direct, and meanwhile, the complexity of the dragging operation of a large-interface mouse is avoided.
2. By generating the reference chemical structural formula with high similarity with the part of the chemical structural formula input currently, the user can be helped to quickly draw the target chemical structural formula, so that the drawing time is reduced.
3. And the ordering of the plurality of reference chemical structural formulas is corrected by combining the input habit of the user, so that a reference result which is more matched with the part of the chemical structures which are input at present can be obtained, and the user can conveniently and quickly select to obtain the target chemical structural formulas.
4. More reference chemical structural formulas are obtained by matching with characteristic functional groups of the partial chemical structures input currently, and at the moment, the matching times of the partial chemical structures input currently and the chemical structures in the data set are greatly reduced by classifying the reference chemical structural formulas, so that the final reference chemical structural formulas with high matching degree with the partial chemical structures input currently are obtained rapidly and accurately, and a user is helped to draw target chemical structural formulas rapidly.
5. The picture input is supported, and the chemical structural formula obtained based on the picture input can be edited, so that the structure with the identification error can be corrected, the input time cost is saved, and the accuracy of the input chemical structure is ensured.
Drawings
The following detailed description of the present invention is further detailed in conjunction with the accompanying drawings, which are provided to provide a further understanding of the present application, and in which like reference numerals are used to designate like or similar parts throughout the several views, and in which the illustrative examples and descriptions thereof are used to explain the present application and are not meant to be unduly limiting.
FIG. 1 is a schematic diagram of a keyboard according to an example of the present 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 steps S1'-S6' according to an embodiment of the present invention;
FIG. 5 is a schematic diagram showing the chemical structural formula of the input interface in step S1';
FIG. 6 is a schematic diagram showing the chemical structural formula of the association interface in step S1';
FIG. 7 is a schematic diagram showing the chemical structural formula of the input interface in step S2';
FIG. 8 is a schematic diagram of the chemical structural formula of the association interface in step S2' according to an example of the present invention.
Detailed Description
The following description of the embodiments of the present invention will be made apparent and fully understood from the accompanying drawings, in which some, but not all embodiments of the invention are shown. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
In the description of the present invention, it should be noted that directions or positional relationships indicated as being "center", "upper", "lower", "left", "right", "vertical", "horizontal", "inner", "outer", etc. are directions or positional relationships described based on the drawings are merely for convenience of describing the present invention and simplifying the description, and do not indicate or imply that the apparatus or elements to be 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. Further, ordinal words (e.g., "first and second," "first through fourth," etc.) are used to distinguish between objects, and are not limited to this order, but rather are not to be construed to indicate or imply relative importance.
In the description of the present invention, it should be noted that, unless explicitly specified and limited otherwise, 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; can be directly connected or indirectly connected through an intermediate medium, and can be communication between two elements. The specific meaning of the above terms in the present invention will be understood in specific cases by those of ordinary skill in the art.
In addition, the technical features of the different embodiments of the present invention described below may be combined with each other as long as they do not collide with each other.
In an example, a method for drawing chemical structural formulas is suitable for drawing chemical structural formulas of a PC end, a mobile end and the like, and the method specifically includes the following steps:
numbering the inputted chemical structure sites, and determining the current editing site by key input of the numbers;
and continuing to input the corresponding chemical structure at the current editing site through keys until the input of the target chemical structural formula is realized.
In the process of drawing the chemical structural formula, the basic structure such as benzene ring is generally input first, and numerical numbering is preferably performed on the chemical structural site of each input, and of course, other numbering forms such as letter numbering can also be used. The site represents a position where the current chemical structure can continue to attach to other groups, e.g., 6 sites on the benzene ring, each site being capable of attaching to other groups. After each site is numbered, the user can select the corresponding site as the current editing site by selecting the corresponding numbered site, and further drawing the chemical structure. It should be noted that, each position point and its number also have a corresponding mapping relationship, so when the user selects the corresponding number, the corresponding position point can be selected, thereby realizing the drawing of the chemical structural formula.
In the example, the chemical structure sites are automatically numbered, the selection of editing sites is further realized, the input of the target compound can be realized only by correspondingly inputting the corresponding chemical structure on the basis, the mapping relation between the structural formula and the name is not required to be established in the whole drawing process, the drawing of the chemical structural formula can be realized simply, conveniently and rapidly, and compared with the direct touch selection of a small interface, the drawing of the chemical structural formula is more accurate and direct, and meanwhile, the complexity of the dragging operation of a large-interface mouse is avoided.
In one example, numbering the input chemical structure sites further comprises, prior to:
the chemical structure type input keyboard is constructed, and the keyboard comprises basic structure keys, element symbol keys, key keys, digital keys and other keys. Specifically, as shown in fig. 1, the basic structure is a basic structure such as benzene ring for drawing a chemical structure, and the basic structure key is a key for mapping with the basic structure; the element symbols are corresponding symbols of all elements in the periodic table, and the element symbol keys are keys mapped with the element symbols; the keys are formed by a carbon-carbon key, a carbon-hydrogen bond and other key forming modes, and the key keys are keys mapped with the corresponding keys; the number keys are used for selecting positions, when the numbers are coded in a letter form, the number keys can be changed into letter keys, and the number keys are keys mapped with the numbers; other keys also include a site multiple choice key shift, a function key (e.g., by generating multiple carbon atoms), and the like.
In this example, the chemical structure is edited and input by querying the coding information of the input chemical group and converting the coding information into a corresponding group structure, and then the corresponding group structure is fed back to the drawing interface (input interface). Specifically, the simplified molecular linear input specification SMILES is used in this example to implement the coding of chemicals, i.e., the specification that explicitly describes the molecular structure via ASCII strings, by which compounds can be converted into compound structures. As shown in fig. 2, a chemical group library is first established and corresponding codes are stored, and by assigning mapping relations between ID numbers of all chemical groups and the chemical group codes, for example, when a user triggers a benzene ring key, the ID associated to the key queries the codes of the benzene rings in the chemical group library and then converts the codes into corresponding group structures, and the corresponding group structures are fed back to a drawing interface. Finally, drawing of any chemical structure can be realized through the key matching.
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 the highlighted atom by default, if the user needs to continue drawing a new group at the site, the site is not required to be selected through the number keys again, and repeated site selection operation is avoided.
In one example, the process of plotting the current chemical structural formula further includes:
and detecting the part of the chemical structure input at present, and matching a plurality of reference chemical structural formulas with high chemical structural similarity for the part of the chemical structure input at present in a 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 with the part of the chemical structures input currently, and because the user knows the chemical structural formulas of the target compounds, if the reference chemical structural formulas comprise the target chemical structural formulas, the user directly selects the reference chemical structural formulas to realize the input of the target chemical structural formulas, so that the rapid drawing of the target chemical structural formulas is realized, the drawing time is shortened, and the method is particularly suitable for drawing scenes of complex molecules.
In an example, because of the large number of compound types, it is difficult to achieve a fast "prediction" of a target compound when 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 the current editing site:
detecting characteristic functional groups of a part of the currently input chemical structure to obtain a plurality of reference chemical structural formulas matched with the characteristic functional groups; specifically, the group codes in the established chemical group library are sequentially matched with the partial chemical structure codes input at present, and molecules containing the partial chemical structure functional groups input at present are marked to obtain a plurality of reference chemical structural formulas matched with the characteristic functional groups.
And classifying the functional groups in the reference chemical structural formulas, determining the type of the final reference chemical structural formulas through classification labels selected by a user, and finally, selecting the corresponding reference chemical structural formulas from the reference chemical structural formulas of the final type to realize the input of the target chemical structural formulas. Specifically, label classification processing is performed according to functional groups in a molecular collection library, compound classification functional group labels comprise carboxyl, sulfonic acid group, lipid group, acyl halide group, amide group, cyano group, aldehyde group, ketocarbonyl group, hydroxyl group, sulfhydryl group, amino group, triple bond, double bond, alkoxy group, halogen and nitro group, when a user selects one or more labels, compounds containing the selected labels form a new subset, and then the range of reference compounds is narrowed by the functional group labels, so that the matching times of a part of chemical structures which are input at present and the chemical structures in a data set are greatly reduced, and the final reference chemical structural formula with high matching degree with the part of chemical structures which are input at present is rapidly and accurately suggested, so that the user is helped to rapidly draw a target chemical structural formula.
Preferably, after determining the final reference chemical structural formula category(s), the plurality of final reference chemical structural formulas are similarity matched with the currently entered partial chemical structures and ranked from high to low in similarity, and the most probable chemical structural formula is recommended to the user. In this example, according to the topology fingerprint Tanimoto similarity method, the similarity between the compounds in the sub-set and the structure currently drawn by the user is sequentially calculated, the first three names are arranged in descending order according to the similarity, and the first three names are selected for recommendation.
In an example, when matching a plurality of reference chemical formulas with high similarity for the part of the chemical structures currently input, the method further comprises:
and correcting the ordering of the multiple reference chemical structural formulas according to the input habit of the user, and if the reference chemical structural formulas comprise the frequently input compound structural formulas of the user, giving higher weight to the frequently input compound structural formulas so as to lead the frequently input compound structural formulas to be positioned at the first position of the recommended structure. Alternatively, the research direction of the user can be defined 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 the example, the sorting of the plurality of reference chemical structural formulas is modified by combining the input habit of the user, so that a reference result which is more matched with the part of the chemical structures which are input at present can be obtained, and the user can conveniently and quickly select to obtain the target chemical structural formula.
In one example, the plotting of the chemical formulas is a multi-step continuous process, and if the chemical structure plotted in the second step by the user is a substructure of the first association result (a plurality of reference chemical formulas generated based on the first step chemical structure input), the second association result should not appear as a duplicate structure, and the reference chemical formulas of the next batch are automatically displayed.
In an 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 that the input of the chemical structure is realized. Specifically, OSRA (optical structure recognition program) may be used to convert chemical structural formulas in pictures into editable formats such as SMILES and the like. The invention supports the picture input, can be used as the original input and also can be used as the intermediate input, and the chemical structural formula obtained based on the picture input can be edited, so that the structure with the identification error can be corrected, the input time cost is saved, and the accuracy of the input chemical structure is ensured.
As can be seen from the foregoing, in the method for drawing a chemical structural formula according to the present invention, an associative function may be further introduced, that is, a reference chemical structural formula is generated for a part of a chemical structural formula currently input, where the reference chemical structural formula contains a target chemical structural formula, and the foregoing examples are combined, as shown in fig. 3, and a preferred example of the present invention includes the following steps:
s0: constructing a chemical structure type 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 a corresponding chemical structure through a keyboard;
s2: numbering the input chemical structure sites, determining the current editing site by key input of the numbers, and highlighting atoms corresponding to the current editing site;
detecting a part of the chemical structure input currently, giving a plurality of reference chemical structural formulas with high similarity with the part of the chemical structure input currently, or detecting characteristic functional groups of the part of the chemical structure input currently to obtain a plurality of reference chemical structural formulas matched with the characteristic functional groups, classifying the functional groups in the reference chemical structural formulas, and determining the type of the final reference chemical structural formulas through classification labels selected by a user; meanwhile, the ordering of the plurality of reference chemical structural formulas is corrected by combining the input habit of the user, and the ordering position of the reference chemical structural formulas is adjusted;
s3: continuing to input a corresponding chemical structure at the current editing site while the association interface gives an association reference chemical structure formula (association result) based on the currently input chemical structure; if the reference chemical structural formula has given a target chemical structural formula, selecting the target chemical structural formula to realize the input of the target chemical structural formula; if the reference chemical structural formula does not give the target chemical structural formula, continuing to input the chemical structural formula through the keyboard until the drawing of the target chemical structural formula is completed or the target chemical structural formula is given by the reference chemical structural formula.
For the purpose of illustrating the technical concept of the present invention, a description will now be given of a specific implementation procedure of a chemical structural formula drawing method that does not introduce an associative function, and a chemical structural formula drawing method that introduces an associative function, by way of an example.
Firstly, combining the above examples to obtain an example of a chemical structural formula drawing method without introducing an associative function, where the target molecular formula is:
correspondingly, the construction of the chemical structural formula at this time comprises the following steps:
s1': clicking on the benzene ring
The key is automatically marked by all atomic systems, and the chemical structural formula obtained at the moment is as follows:
s2': and then sequentially inputting: "5", "
", when a pop-up window appears, the user inputs 2 and determines to add two carbon atoms at position 5, when:
s3': and then sequentially inputting: "7", "
", get:
s4': and then sequentially inputting: "4", "
", get: />
S5': input again "
", get:
s6': and then sequentially inputting '9' and 'O', so as to obtain a target structure:
in summary, the execution of steps S1'-S6' is 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 drawing process of 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 groups are input through keys in the whole drawing process, misoperation cannot occur, and novel compounds which are not stored in a database can be drawn.
When the method of the invention introduces the associative function, the same target molecular formula is drawn, and the method comprises the following steps:
s1'': clicking on the benzene ring
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'': adding two carbon atoms at the site 5, wherein the chemical structural formula of the input interface is shown in FIG. 7, and the chemical structural formula shown in the association interface is shown in FIG. 8;
referring to fig. 8, it can be seen that the drawing of the target chemical structural formula can be achieved by selecting the second reference chemical structural formula, which saves 4 steps after the introduction of the association function, is more convenient and faster, and greatly saves time and cost compared with the structural formula drawing method without the introduction of the association function.
It should be further noted that, after adding two carbon atoms at the site 5 in the step S2 ", the chemical structure currently inputted is a substructure of the first association result, and the first association result is not displayed by default at this time, because the target chemical structural formula (if any, the user has selected and then completed) does not exist in the first association resultRendering into a target chemical structural formula), based on the currently entered structure'
", automatically showing the next batch association results. In this example, a batch of associative results includes 3 reference chemical formulas.
The invention relates to a chemical structural formula drawing keyboard, which has the same inventive concept as the chemical structural formula drawing method, and comprises basic structure keys, element symbol keys, key keys, digital keys, other keys and the like. As shown in fig. 1, the basic structure is a basic structure such as benzene ring for drawing chemical structure, and the basic structure key is a key for mapping with the basic structure; the element symbols are corresponding symbols of all elements in the periodic table, and the element symbol keys are keys mapped with the element symbols; the keys are formed by a carbon-carbon key, a carbon-hydrogen bond and other key forming modes, and the key press keys are keys mapped with the keys; the number keys are used for selecting positions, when the numbers are coded in a letter form, the number keys can be changed into letter keys, and the number keys are keys mapped with the numbers; other keys also include a site multiple choice key shift, a function key (e.g., by generating multiple carbon atoms), and the like. At this time, the user can draw 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, the currently input infrastructure site is automatically numbered, and at the moment, the user inputs the number by selecting a corresponding number key so as to determine the current editing site;
the user continues to enter the corresponding structure at the current edit point by selecting the infrastructure key and/or the element symbol key and/or the key and/or the number key and/or the other keys until the target chemical structural formula input is achieved.
In this example, the editing input of the chemical structure is performed by querying the coding information of the input chemical group and converting the coding information into a corresponding group structure, and then feeding back to the drawing interface. Specifically, the simplified molecular linear input specification SMILES is used in this example to implement the coding of chemicals, i.e., the specification that explicitly describes the molecular structure via ASCII strings, by which compounds can be converted into compound structures. Firstly, a chemical group collection library is established and corresponding codes are stored, and mapping relations between ID numbers of all chemical groups and the chemical group codes are given, for example, when a user triggers a benzene ring key, the ID associated with the key inquires the codes of the benzene rings in the chemical group collection library, and then the codes are converted into corresponding group structures and fed back to a drawing interface. Finally, drawing of any chemical structure can be realized through the key matching.
In one example, the element symbol keys include a common element symbol key and a drop-down key, the selection of which displays keys corresponding to the entire periodic table of elements. As shown in fig. 1, common element symbol keys are an H key, an N key, and the like; clicking the drop down button "… …" results in the entire button being presented in the periodic table of elements, as shown in table 1:
table 1 key sheet presented in the form of 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 |
By the keys displayed in the form of the periodic table of elements, the integrity of the element symbols can be ensured, so that the drawing of all structural formulas can be realized.
The present application also includes a storage medium having computer instructions stored thereon that, when executed, perform the steps of a chemical structural formula drawing method as described above, as well as a chemical structural formula drawing method of any one or more of the examples described above.
Based on such understanding, the technical solution of the present embodiment may be essentially or a part contributing to the prior art or a part of the technical solution may be embodied in the form of a software product stored in a storage medium, including several instructions for causing a computer device (which may be a personal computer, a server, or a network device, etc.) to perform all or part of the steps of the method described in 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 (Random Access Memory, RAM), a magnetic disk, or an optical disk, or other various media capable of storing program codes.
The application also includes a terminal, which has the same inventive concept as a chemical structural formula drawing method formed by any one or more examples, and includes a memory and a processor, where the memory stores computer instructions executable on the processor, and the processor executes 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 invention.
The functional units in the embodiments provided in the present invention may be integrated in one processing unit, or each unit may exist alone physically, or two or more units may be integrated in one unit.
The foregoing detailed description of the invention is provided for illustration, and it is not to be construed that the detailed description of the invention is limited to only those illustration, but that several simple deductions and substitutions can be made by those skilled in the art without departing from the spirit of the invention, and are to be considered as falling within the scope of the invention.
Claims (9)
1. A method for drawing a chemical structural formula is characterized by comprising the following steps: which comprises the following steps:
numbering the inputted chemical structure sites, and determining the current editing site by key input of the numbers;
continuing to input the corresponding chemical structure at the current editing site until the input of the target chemical structural formula is realized;
the method further comprises the following steps when the corresponding chemical structure is input at the current editing site:
detecting characteristic functional groups of a chemical structure input currently 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 final reference chemical structural formula category through the selected classification label;
selecting a corresponding reference chemical formula from the final class of reference chemical formulas to achieve the target chemical formula input.
2. A chemical structural formula drawing method according to claim 1, characterized in that: the method for numbering the input chemical structure sites further comprises the following steps:
the method comprises the steps of constructing a chemical structure type input keyboard, wherein the keyboard comprises basic structure keys, element symbol keys, key keys and numeral keys.
3. A chemical structural formula drawing method according to claim 1, characterized in that: and highlighting the atom corresponding to the current editing site.
4. A chemical structural formula drawing method according to claim 1, characterized in that: the method further comprises the following steps when the corresponding chemical structure is input at the current editing site:
and detecting the chemical structure input at present, giving a plurality of reference chemical structural formulas with high similarity with the chemical structure input at present, and realizing the input of the target chemical structural formula by selecting the reference chemical structural formulas.
5. A chemical structural formula drawing method according to claim 1, characterized in that: the obtaining of the reference chemical structural formula matched with the chemical structure input currently further comprises:
the ordering of the plurality of reference chemical formulas is modified in conjunction with the user's input habits.
6. A chemical structural formula drawing method according to claim 1, characterized in that: the input of chemical structure further includes:
and identifying the chemical structural formula in the uploaded image, and converting the chemical structural formula into an editable chemical structure, so that the input of the chemical structure is realized.
7. The utility model provides a keyboard is drawn to chemical structure formula which characterized in that: the system comprises an infrastructure key, an element symbol key, a key and a digital key;
after numbering the inputted chemical structure sites, selecting corresponding numerical keys to input the numbers so as to determine the current editing site;
and continuing 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 until the input of the target chemical structural formula is realized.
8. A chemical structure drawing keyboard according to claim 7, wherein: the element symbol keys comprise common element symbol keys and pull-down keys, and the pull-down keys are selected to display the keys corresponding to the whole periodic table of elements.
9. A terminal comprising a memory and a processor, the memory having stored thereon computer instructions executable on the processor, characterized by: the processor, when executing the computer instructions, performs the steps of a method for drawing a chemical structural formula as defined in any one of claims 1 to 6.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202310077638.4A CN115796120B (en) | 2023-02-08 | 2023-02-08 | Chemical structural formula drawing method, keyboard and terminal |
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| CN115796120A (en) | 2023-03-14 |
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