CN109658992A - A kind of chemical structure method for drafting based on Web - Google Patents
A kind of chemical structure method for drafting based on Web Download PDFInfo
- Publication number
- CN109658992A CN109658992A CN201811564979.XA CN201811564979A CN109658992A CN 109658992 A CN109658992 A CN 109658992A CN 201811564979 A CN201811564979 A CN 201811564979A CN 109658992 A CN109658992 A CN 109658992A
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- CN
- China
- Prior art keywords
- chemical structure
- web
- drafting
- painting canvas
- chemical
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- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Pending
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- 239000000126 substance Substances 0.000 title claims abstract description 55
- 238000000034 method Methods 0.000 title claims abstract description 16
- 238000010422 painting Methods 0.000 claims abstract description 33
- 229910052729 chemical element Inorganic materials 0.000 claims description 12
- 239000004744 fabric Substances 0.000 claims 2
- 125000004429 atom Chemical group 0.000 description 2
- 229910052799 carbon Inorganic materials 0.000 description 2
- 238000012216 screening Methods 0.000 description 2
- OKTJSMMVPCPJKN-UHFFFAOYSA-N Carbon Chemical compound [C] OKTJSMMVPCPJKN-UHFFFAOYSA-N 0.000 description 1
- 125000004432 carbon atom Chemical group C* 0.000 description 1
- 238000013461 design Methods 0.000 description 1
- 238000011156 evaluation Methods 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 238000009877 rendering Methods 0.000 description 1
- 238000012800 visualization Methods 0.000 description 1
Classifications
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06T—IMAGE DATA PROCESSING OR GENERATION, IN GENERAL
- G06T19/00—Manipulating 3D models or images for computer graphics
Abstract
The invention discloses a kind of chemical structure method for drafting based on Web, includes the following steps, 1) painting canvas of the building based on web；2) user carries out drafting movement using painting canvas；3) all draftings movement for capturing user, is converted into the image of chemical structure and is rendered on painting canvas；4) the chemical structure image shown on painting canvas is exported.Painting canvas is constructed based on web, can apply to browser, applied widely, easy to use, the 3D chemical structure picture that the corresponding figure for generating chemical structure renders is more specific to the three-dimensional expression of chemical structure, accurate.
Description
Technical field
The present invention relates to the methods drawn for chemical structure, and in particular to a kind of chemical structure drafting side based on Web
Method.
Background technique
Then existing chemical structure drawing program is passed through generally as control by exporting chemical structural formula in painting canvas
The database of foundation carries out the comparison screening of chemical structural formula, shows the higher screening structure of similarity, finally output chemistry knot
Structure formula, this chemical structure drafting are limited to platform, need to want to use on specific platform.Therefore, it needs a kind of based on Web's
Chemical structure method for drafting.
Summary of the invention
The purpose of the present invention is to solve disadvantages existing in the prior art, and propose a kind of chemistry knot based on Web
Structure method for drafting.
To achieve the above object, the invention provides the following technical scheme: a kind of chemical structure method for drafting based on Web,
Include the following steps,
1) painting canvas based on web is constructed；
2) user carries out drafting movement using painting canvas；
3) all draftings movement for capturing user, is converted into the image of chemical structure and is rendered on painting canvas；
4) the chemical structure image shown on painting canvas is exported.
Preferably, the painting canvas in step 1) is constructed using javascript language.
Preferably, the painting canvas in step 1) includes chemical element module and drafting operation module；The chemical element
Module is used to draw the chemical bond between corresponding chemical element and chemical element；The drafting operation module is for when drawing
It is newly-built, save, eliminate, previous step and operating in next step.
Preferably, step 3) image uses chemical structure criterion of rationality to the chemical structure of drafting after painting canvas has rendered
It is assessed, and shows assessment result.
Preferably, when assessing chemical structure, assessment atom forms the quantity of covalent bond.
Preferably, the chemical structure image export format shown on painting canvas described in step 4) is MDL, MOL or SMILE lattice
Formula.
Compared with prior art, the present invention have the following advantages that and the utility model has the advantages that
Painting canvas is constructed based on web, can apply to browser, it is applied widely, it is easy to use, corresponding generation chemical structure
The 3D chemical structure picture that figure renders is more specific to the three-dimensional expression of chemical structure, accurate.
Specific embodiment
Technical solution of the present invention is clearly and completely described below in conjunction with the embodiment of the present invention, it is clear that retouched
The embodiment stated is only a part of the embodiment of the present invention, instead of all the embodiments.Based on the embodiments of the present invention, originally
Field those of ordinary skill every other embodiment obtained without making creative work, belongs to the present invention
The range of protection.
A kind of chemical structure method for drafting based on Web, includes the following steps,
1) painting canvas based on web is constructed；
2) user carries out drafting movement using painting canvas；
3) all draftings movement for capturing user, is converted into the image of chemical structure and is rendered on painting canvas；
4) the chemical structure image shown on painting canvas is exported.
Working principle: painting canvas is constructed based on web, chemical structure is drawn on painting canvas, is directly inputted on a web browser, is passed through
Drafting movement of the user on painting canvas is captured, the corresponding figure for generating chemical structure renders the 3D chemistry knot convenient for intuitivism apprehension
Composition piece, the picture after finally export rendering.
The painting canvas in step 1) is constructed using javascript language.
Javascript language is a kind of scripting language of explanation type, since javascript is in the Shi Buyan of variable declarations
Lattice distinguish data type, and design is simple and compact, and javascript language can add different data types in an array,
The cross-platform use of energy, it is applied widely, while javascript language uses event driven scripting language as a kind of, is not required to
Will by web server can the input of user respond, can be reduced the burden of server, with the matching degree of browser compared with
It is high.
The painting canvas in step 1) includes chemical element module and drafting operation module；The chemical element module is used for
Draw the chemical bond between corresponding chemical element and chemical element；It is described draw operation module be used for when drawing it is newly-built,
It saves, eliminate, previous step and next step operate.
Painting canvas includes the chemically drafting of element, the drafting of chemical bond and corresponding drafting movement.
Step 3) image comments the chemical structure of drafting using chemical structure criterion of rationality after painting canvas has rendered
Estimate, and shows assessment result.
It is assessed after having rendered using chemical structure criterion of rationality, whether verifying chemical structure is correct, due to changing
The image for learning structure is completed according to the capture of drafting movement, can be acted when assessment and be verified by drafting.Chemistry knot
Structure criterion of rationality is the chemistry in the prior art, such as the Molgen graphics software and Assemble graphics software of the prior art
Reasonable structure standard.
When assessing chemical structure, assessment atom forms the quantity of covalent bond.
, can whether correct with accurate evaluation chemical structure by the covalent bond quantity in analytical chemistry structure.Such as carbon is former
Son should be there are four covalent bond in chemical structure, and double bond is scaled two covalent bonds, when the covalent bond of assessment carbon atom is not
When being four, then chemical structure mistake.
The chemical structure image export format shown on painting canvas described in step 4) is MDL, MOL or SMILE format.
MDL, MOL and SMILE can be suitably used for most visualization molecular structure softwares at present, can read and render its description
Structure.
Finally, it should be noted that these are only the preferred embodiment of the present invention, it is not intended to restrict the invention, although
Present invention has been described in detail with reference to the aforementioned embodiments, for those skilled in the art, still can be right
Technical solution documented by foregoing embodiments is modified or equivalent replacement of some of the technical features, it is all
Within the spirit and principles in the present invention, any modification, equivalent replacement, improvement and so on should be included in protection of the invention
Within the scope of.
Claims (6)
1. a kind of chemical structure method for drafting based on Web, which is characterized in that include the following steps,
1) painting canvas based on web is constructed；
2) user carries out drafting movement using painting canvas；
3) all draftings movement for capturing user, is converted into the image of chemical structure and is rendered on painting canvas；
4) the chemical structure image shown on painting canvas is exported.
2. the chemical structure method for drafting according to claim 1 based on Web, which is characterized in that described in step 1)
Painting canvas is constructed using javascript language.
3. the chemical structure method for drafting according to claim 1 based on Web, which is characterized in that described in step 1)
Painting canvas includes chemical element module and drafting operation module；The chemical element module for draw corresponding chemical element and
Chemical bond between chemical element；It is described draw operation module be used for when drawing it is newly-built, save, eliminate, previous step and next
Step operation.
4. the chemical structure method for drafting according to claim 1 based on Web, which is characterized in that step 3) image is being drawn
Cloth assesses the chemical structure of drafting using chemical structure criterion of rationality after having rendered, and shows assessment result.
5. the chemical structure method for drafting according to claim 4 based on Web, which is characterized in that carried out to chemical structure
When assessment, assessment atom forms the quantity of covalent bond.
6. the chemical structure method for drafting according to claim 1 based on Web, which is characterized in that drawn described in step 4)
The chemical structure image export format shown on cloth is MDL, MOL or SMILE format.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201811564979.XA CN109658992A (en) | 2018-12-20 | 2018-12-20 | A kind of chemical structure method for drafting based on Web |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201811564979.XA CN109658992A (en) | 2018-12-20 | 2018-12-20 | A kind of chemical structure method for drafting based on Web |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| CN109658992A true CN109658992A (en) | 2019-04-19 |
Family
ID=66115239
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
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| CN201811564979.XA Pending CN109658992A (en) | 2018-12-20 | 2018-12-20 | A kind of chemical structure method for drafting based on Web |
Country Status (1)
| Country | Link |
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| CN (1) | CN109658992A (en) |
Cited By (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN111192641A (en) * | 2019-12-20 | 2020-05-22 | 深圳晶泰科技有限公司 | System and method for user interaction in complex web 3D scene |
| WO2021004020A1 (en) * | 2019-12-20 | 2021-01-14 | 深圳晶泰科技有限公司 | System and method for use in user interaction in complex web3d scene |
| CN113066538A (en) * | 2021-03-19 | 2021-07-02 | 福建天晴数码有限公司 | Modeling method and system for micro chemical molecular formula and macromolecular protein based on 3D |
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| CN103425477A (en) * | 2012-05-25 | 2013-12-04 | 张健 | Method and system for drawing chemical micro molecules on Web based on Java Script |
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| CN105279253A (en) * | 2015-10-13 | 2016-01-27 | 上海联彤网络通讯技术有限公司 | System and method for increasing canvas rendering speed of webpage |
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| KR20090069111A (en) * | 2007-12-24 | 2009-06-29 | 엔에이치엔(주) | Method, system and computer-readable recording medium for performing web search based on image information |
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| CN104169920A (en) * | 2012-02-24 | 2014-11-26 | 剑桥软件公司 | Systems, methods, and apparatus for drawing chemical structures by using touch and gestures |
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| CN111192641A (en) * | 2019-12-20 | 2020-05-22 | 深圳晶泰科技有限公司 | System and method for user interaction in complex web 3D scene |
| WO2021004020A1 (en) * | 2019-12-20 | 2021-01-14 | 深圳晶泰科技有限公司 | System and method for use in user interaction in complex web3d scene |
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| CN113066538A (en) * | 2021-03-19 | 2021-07-02 | 福建天晴数码有限公司 | Modeling method and system for micro chemical molecular formula and macromolecular protein based on 3D |
| CN113066538B (en) * | 2021-03-19 | 2023-11-10 | 福建天晴数码有限公司 | Modeling method and system for microscopic chemical molecular formula and macromolecular protein based on 3D |
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Application publication date: 20190419 |