CN105677631A - Structural formula editor - Google Patents
Structural formula editor Download PDFInfo
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- CN105677631A CN105677631A CN201610192749.XA CN201610192749A CN105677631A CN 105677631 A CN105677631 A CN 105677631A CN 201610192749 A CN201610192749 A CN 201610192749A CN 105677631 A CN105677631 A CN 105677631A
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F40/00—Handling natural language data
- G06F40/10—Text processing
- G06F40/166—Editing, e.g. inserting or deleting
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Abstract
The invention discloses a structural formula editor for on-line chemical drawing. The structural formula editor comprises a drawing cloth and a tool module, an importing module, an exporting module, a copying module, a storage module and a search module which are arranged on the drawing cloth, wherein the tool module is used for on-line drawing various chemical molecules; the importing module is used for importing an external molecular structure file; the exporting module is used for storing the structural formula in the structural formula editor into a general text and supporting the file formats, including mol, cdx, smiles, user-defined int, and the like; the copying module comprises an inner copying sub-module and an outer copying sub-module; the inner copying sub-module is used for the inner copying of the structural formula editor; the outer copying sub-module is used for the outer copying in a picture mode; the storage module is used for storing user-defined input reaction formula information; and the search module is applied to the drawn structural formula in the structural formula editor and is capable of automatically linking a database and searching. The structural formula editor provided by the invention has the advantages that the interface design is humanized, the user does not need to install and download, the browser can be quickly opened and smoothly used, and the like.
Description
Technical field
The present invention relates to technical field of the computer network, particularly relate to a kind of structural formula editing machine drawn for chemistry.
Background technology
Chemistry drawing tools software is the most frequently used drawing tools of the colleges and universities such as chemical industry, medicine and enterprise, and it is presently mainly the chemdraw drawing software of PE company, this software installation kit is huge, very big internal memory is taken during operation, being unfavorable for the quick operation of computer, this software overhead is higher simultaneously, and with freely cracking version, start a leak unmanned solution, and latest function can not be applied in time; More existing online structural formula editing machines, function is less, and the Core Feature of each instrument key and mutual imperfection can not meet the demand of numerous scientific research personnel.
Summary of the invention
It is an object of the invention to provide a kind of structural formula editing machine, solve the Core Feature of each instrument key of existing online structural formula editing machine and mutual incomplete problem, the derivation of single chemical molecular not only supported by this structural formula editing machine, also supports the derivation of chemical formula.
For solving the problems referred to above, the embodiment of the present invention provides a kind of structural formula editing machine, including preserving module, described preservation module is for saving as generic text form by the individualized credit subformula editted in described structural formula editing machine, and use json character string to preserve the information of chemical reaction arrow and the information of chemical reaction text, whole chemical equation is preserved with self-defined int form;
Json character string for preserving the information of chemical reaction arrow comprises the reaction initial coordinate of arrow, end coordinate and length information;
The height that json character string for preserving the information of chemical reaction text includes text coordinate, content of text, text character account for width, text character account for.
As a kind of embodiment, described structural formula editing machine also includes importing module, described importing module is used for importing foreign molecules structured file, and described importing module includes modular converter, is converted to structural formula when described modular converter is for directly pulling foreign molecules structured file.
As a kind of embodiment, described importing module also includes breakpoint transmission module, in order to interrupt files passe because of suspension, after recovering network, is automatically imported the file do not uploaded.
As a kind of embodiment, described structural formula editing machine also includes tool model, and described tool model includes singly-bound, double bond, three keys, phenyl ring, in order to draw various types of chemical molecular online.
Further, described tool model includes common elements and the periodic table of elements, in order to input hetero atom on structural formula.
As a kind of embodiment, described structural formula editing machine also includes rotary module, and described rotary module can with Arbitrary Rotation in order to the position putting key or ring, and anglec of rotation band statistics have shown.
As a kind of embodiment, described structural formula editing machine also includes replication module, and described replication module includes internal reproduction module and outside replication module,
Described internal reproduction in order to chemical molecular at structural formula editing machine internal reproduction;
Described outside duplication is in order to copy to the reaction equation in structural formula editing machine/reaction arrow/word content/structural formula in text with pictorial manner.
As a kind of embodiment, described structural formula editing machine also includes search module, and described search module scans for from the data base that is dynamically connected in order to the chemical structural formula finished.
As a kind of embodiment, described structural formula editing machine also includes the module that reports an error, and connects detection alarm in order to key mapping.
As a kind of embodiment, described structural formula editing machine also includes automatic packing module, in order to be automatically replenished hydrogen atom according to 8 electronic stable structures.
Compared with prior art, the technical program has the advantage that
Support importing and the derivation of mol file, smiles file, cdx file and self-defined int file, not only support the derivation of single structure formula, also support the derivation of whole chemical formula;
There is the mechanism of reporting an error, detect in real time each chemical molecular structural formula, if key mapping connection error, will alarm;
Rotary module can with Arbitrary Rotation in order to the position putting key or ring, and anglec of rotation band statistics have shown;
When key is connected with atom, including clicking common elements and periodic table of elements input atom on key, pass through input through keyboard atom on key, inputting three kinds of methods of key on atom, these three method can carry out selecting to use according to the needs of user and hobby.
Accompanying drawing explanation
Fig. 1 is the module connection figure of the structural formula editing machine of the embodiment of the present invention;
Fig. 2 is the molecular schematic diagram drawn in the structural formula editing machine of the embodiment of the present invention.
Accompanying drawing marks: 1, painting canvas; 100, tool model; 101, module is imported; 102, module is derived; 103, replication module; 104, search module; 105, module is preserved; 2, backstage; 200, rotary module; 201, report an error module; 202, automatic packing module.
Detailed description of the invention
Below in conjunction with accompanying drawing, by specific embodiment, technical scheme is carried out clear, complete description.
As shown in Figure 1, the present invention provides a kind of structural formula editing machine, including painting canvas 1 and the functional module on painting canvas 1, functional module include tool model 100, import module 101, derive module 102, replication module 103, preserve module 105, search module 104, and inside structural formula editing machine backstage 2, be provided with rotary module 200, the module that reports an error 201, automatic packing module 202 etc.
Tool model 100 draws various types of chemical moleculars for online, including singly-bound, double bond, three keys, phenyl ring etc. After finishing on painting canvas 1, after choosing with selection instrument, it is possible to Arbitrary Rotation puts the position of key or ring, and rotary digital has display, it is possible to rotate by arranging preset parameter.
Import module 101 and be used for importing foreign molecules structured file, support the file formats such as cdx, mol and smiles. Supporting that local computing file directly pulls painting canvas 1 internal conversion is structural formula; Import file and support breakpoint transmission, namely uploading in file processes, unexpected suspension, waiting after connecting net, the file before do not uploaded, can be automatically imported.
Preserve module 105 to be used for preserving User Defined input reaction equation information, support to preserve the whole reaction equation finished with self-defined int form.
Derive module 102 for the chemical molecular in structural formula editing machine is saved as general text formatting, moreover it is possible to the mol file converted to, smiles file and cdx file are directly derived and is saved in local computing. Newly-increased self-defined int form, supports arrow and text, directly reaction equation can be derived, be saved in local computing, open with structural formula editing machine. Therefore, the derivation of single chemical molecular not only supported by this structural formula editing machine, also supports the derivation of chemical formula.
Being used for the active file form of storage molecule during mol file, mol file itself is used only to the information of storage molecule, and not storage reaction arrow and reaction text message. We add reaction arrow information (being arranged on the first row of mol file, store with json string format) and reaction text message (being arranged on the second row of mol file) on the basis of mol file format. When our structural formula editing machine reads from the mol file of definition format, it is possible to react the drafting of arrow and text in editing machine according to the json character string of the reaction arrow in file and reaction text.
As in figure 2 it is shown, the self-defined mol formatted file corresponding to molecular schematic diagram illustrates:
The information that following character string is chemical reaction arrow (using json string format to represent) of self-defined mol file
{ " current ": { " x ": 407, " y ": 270}, " end ": { " x ": 558, " y ": 270}, " length ": 151}; { " current ": { " x ": 788, " y ": 267}, " end ": { " x ": 911, " y ": 267}, " length ": 123}
This section includes two information reacting arrows about the explanation character of reaction arrow, uses semicolon separated between reaction arrow information; In each reaction arrow descriptive information, current and coordinate (including x and y) below represent arrow origin coordinates, end and coordinate (including x and y) below and represent arrow end coordinate. If self-defined mol file just can react the drafting of arrow containing the arrow information that responds in structural formula editing machine.
The information that following character string is chemical reaction text (using json string format to represent) of self-defined mol file:
{ " x ": 823, " y ": 258, " width ": 42, " height ": 22, " content ": [" concentrated sulphuric acid "] }; { " x ": 828, " y ": 290, " width ": 28, " height ": 22, " content ": [" heating "] }
This section includes two reactions text message (being " concentrated sulphuric acid " and " heating " respectively) about the explanation character of reaction text, uses semicolon separated between reaction text message; The height (height) that each reaction text message includes text coordinate (x and y), content of text (content), text character account for width (width), text character account for. If self-defined mol file just can react the drafting of text containing the text message that responds in editing machine.
Replication module 103 includes the internal reproduction submodule for internal reproduction and the outside replicon module replicated for outside, internal reproduction submodule is used for chemical molecular at structural formula editing machine internal reproduction, outside replicon module is for copying in the texts such as word, ppt by the reaction equation of structural formula editing machine, for delivering of chemistry related science document. Internal reproduction to replicate chemical molecular and carries out duplication by choosing and paste. The outside process replicated is as follows: in painting canvas 1, choose structural formula/reaction arrow/word content/reaction equation, it is possible to generates picture, copies picture, paste in the texts such as word, PPT.
Search module 104 can be dynamically connected data base carry out structural formula search certainly for finishing molecule in structural formula editing machine.
Text box module, after triggering the Text Box tool input content of text on structural formula editing machine painting canvas 1, after end trigger text box; Mouse is put into text content, and text content green background covers expression and chooses, and now presses left mouse button, it is possible to arbitrarily drag text content; Now double left button mouse click, it is possible to editor's text content; User can click here and input Chinese and English character or hetero atom, it is possible to key corresponding in fastening means module 100 on the hetero atom of input.
User can pass through to identify accordingly in click tools module 100, draws the key of correspondence, it is also possible to individually draw key. During picture, all of key is linked together according to the principles of chemistry grasped and draws various chemical molecular (just as other drawing tools, be joined directly together just passable) by user. In drawing processes, the Structural Editor mechanism of reporting an error detects each chemical molecular in real time, if key mapping connection error, then by the mechanism of reporting an error with alarm, the principle of this mechanism of reporting an error is mainly according to the principles of chemistry, for instance, carbon atom can only connect four keys, if more than four keys, will report to the police. The keyboard that can pass through computer peripheral equipment on painting canvas 1 directly inputs hetero atom on structural formula, note: hetero atom refers to the atom being often connected except C, H with C, H, such as nitrogen, oxygen, sulfur, phosphorus, silicon, halogen etc., on painting canvas 1, the element of correspondence is drawn also by the component identification clicked in common elements and periodic chart module, the element clicked can down to being connected on the key finished, according to 8 electronic stable structures, it is possible to be automatically replenished hydrogen atom. Be automatically replenished hydrogen atom to realize process as follows, first according to the principles of chemistry, judge atomic type, if atomic type is heavy atom, drawn correct at atom and when being in the end of chemical bond, then demonstrate the element term of this atom and the number of the hydrogen atom that can connect is shown on painting canvas 1.
When key is connected with atom, including clicking common elements and periodic table of elements input atom on key, pass through input through keyboard atom on key, inputting three kinds of methods of key on atom, these three method can carry out selecting to use according to the needs of user and hobby.
Although the present invention is with preferred embodiment openly as above; but it is not for limiting the present invention; any those skilled in the art are without departing from the spirit and scope of the present invention; may be by the method for the disclosure above and technology contents and technical solution of the present invention is made possible variation and amendment; therefore; every content without departing from technical solution of the present invention; according to any simple modification, equivalent variations and modification that above example is made by the technical spirit of the present invention, belong to the protection domain of technical solution of the present invention.
Claims (10)
1. a structural formula editing machine, it is characterized in that, including preserving module, described preservation module is for saving as generic text form by the individualized credit subformula editted in described structural formula editing machine, and use json character string to preserve the information of chemical reaction arrow and the information of chemical reaction text, whole chemical equation is preserved with self-defined int form;
Json character string for preserving the information of chemical reaction arrow comprises the reaction initial coordinate of arrow, end coordinate and length information;
The height that json character string for preserving the information of chemical reaction text includes text coordinate, content of text, text character account for width, text character account for.
2. structural formula editing machine as claimed in claim 1, it is characterized in that, described structural formula editing machine also includes importing module, described importing module is used for importing foreign molecules structured file, described importing module includes modular converter, is converted to structural formula when described modular converter is for directly pulling foreign molecules structured file.
3. structural formula editing machine as claimed in claim 1, it is characterised in that described importing module also includes breakpoint transmission module, in order to interrupt files passe because of suspension, after recovering network, is automatically imported the file do not uploaded.
4. structural formula editing machine as claimed in claim 1, it is characterised in that described structural formula editing machine also includes tool model, and described tool model includes singly-bound, double bond, three keys, phenyl ring, in order to draw various types of chemical molecular online.
5. structural formula editing machine as claimed in claim 3, it is characterised in that described tool model also includes common elements and the periodic table of elements, in order to input hetero atom on structural formula.
6. structural formula editing machine as claimed in claim 1, it is characterised in that described structural formula editing machine also includes rotary module, described rotary module can with Arbitrary Rotation in order to the position putting key or ring, and anglec of rotation band statistics have shown.
7. structural formula editing machine as claimed in claim 1, it is characterised in that described structural formula editing machine also includes replication module, described replication module includes internal reproduction module and outside replication module,
Described internal reproduction in order to chemical molecular at structural formula editing machine internal reproduction;
Described outside duplication is in order to copy to the reaction equation in structural formula editing machine/reaction arrow/word content/structural formula in text with pictorial manner.
8. structural formula editing machine as claimed in claim 1, it is characterised in that described structural formula editing machine also includes search module, described search module scans for from the data base that is dynamically connected in order to the chemical structural formula finished.
9. structural formula editing machine as claimed in claim 1, it is characterised in that described structural formula editing machine also includes the module that reports an error, and connects detection alarm in order to key mapping.
10. structural formula editing machine as claimed in claim 1, it is characterised in that described structural formula editing machine also includes automatic packing module, in order to be automatically replenished hydrogen atom according to 8 electronic stable structures.
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| CN201610192749.XA CN105677631A (en) | 2016-03-30 | 2016-03-30 | Structural formula editor |
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| CN201610192749.XA CN105677631A (en) | 2016-03-30 | 2016-03-30 | Structural formula editor |
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Cited By (6)
| Publication number | Priority date | Publication date | Assignee | Title |
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| CN106649237A (en) * | 2016-12-16 | 2017-05-10 | 上海鹰谷信息科技有限公司 | Generation method of structural formula picture and structural formula editor |
| CN107066434A (en) * | 2016-12-06 | 2017-08-18 | 上海鹰谷信息科技有限公司 | The method of quick addition different type compound in electronic experiment minute book |
| CN111630605A (en) * | 2018-01-30 | 2020-09-04 | 珀金埃尔默信息学有限公司 | Context-aware virtual keyboard for chemical structure rendering applications |
| CN113611376A (en) * | 2021-07-01 | 2021-11-05 | 苏州创腾软件有限公司 | Method and device for constructing molecular structure, computer equipment and storage medium |
| CN114489910A (en) * | 2022-02-10 | 2022-05-13 | 北京字跳网络技术有限公司 | Video conference data display method, device, equipment and medium |
| CN115796120A (en) * | 2023-02-08 | 2023-03-14 | 药融云数字科技(成都)有限公司 | Chemical structural formula drawing method, keyboard and terminal |
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Cited By (10)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN107066434A (en) * | 2016-12-06 | 2017-08-18 | 上海鹰谷信息科技有限公司 | The method of quick addition different type compound in electronic experiment minute book |
| CN107066434B (en) * | 2016-12-06 | 2020-06-16 | 上海鹰谷信息科技有限公司 | Method for rapidly adding different types of compounds in electronic experiment record book |
| CN106649237A (en) * | 2016-12-16 | 2017-05-10 | 上海鹰谷信息科技有限公司 | Generation method of structural formula picture and structural formula editor |
| CN111630605A (en) * | 2018-01-30 | 2020-09-04 | 珀金埃尔默信息学有限公司 | Context-aware virtual keyboard for chemical structure rendering applications |
| CN111630605B (en) * | 2018-01-30 | 2024-04-16 | 珀金埃尔默信息学有限公司 | Context-aware virtual keyboard for chemical structure drawing applications |
| CN113611376A (en) * | 2021-07-01 | 2021-11-05 | 苏州创腾软件有限公司 | Method and device for constructing molecular structure, computer equipment and storage medium |
| CN114489910A (en) * | 2022-02-10 | 2022-05-13 | 北京字跳网络技术有限公司 | Video conference data display method, device, equipment and medium |
| CN114489910B (en) * | 2022-02-10 | 2024-05-17 | 北京字跳网络技术有限公司 | Video conference data display method, device, equipment and medium |
| CN115796120A (en) * | 2023-02-08 | 2023-03-14 | 药融云数字科技(成都)有限公司 | Chemical structural formula drawing method, keyboard and terminal |
| CN115796120B (en) * | 2023-02-08 | 2023-05-02 | 药融云数字科技(成都)有限公司 | Chemical structural formula drawing method, keyboard and terminal |
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Application publication date: 20160615 |