CN106021474B - 一种确定smiles表达式之间是否具有子结构关系的方法 - Google Patents
一种确定smiles表达式之间是否具有子结构关系的方法 Download PDFInfo
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- CN106021474B CN106021474B CN201610330605.6A CN201610330605A CN106021474B CN 106021474 B CN106021474 B CN 106021474B CN 201610330605 A CN201610330605 A CN 201610330605A CN 106021474 B CN106021474 B CN 106021474B
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- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F16/00—Information retrieval; Database structures therefor; File system structures therefor
- G06F16/30—Information retrieval; Database structures therefor; File system structures therefor of unstructured textual data
- G06F16/33—Querying
- G06F16/332—Query formulation
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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
- G06F40/12—Use of codes for handling textual entities
- G06F40/126—Character encoding
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CN106021474A CN106021474A (zh) | 2016-10-12 |
CN106021474B true CN106021474B (zh) | 2019-06-25 |
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Families Citing this family (4)
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CN108830030B (zh) * | 2018-05-04 | 2021-08-06 | 深圳晶泰科技有限公司 | 原子类型定义系统及其原子类型匹配方法 |
CN109255010A (zh) * | 2018-09-05 | 2019-01-22 | 明涛(保定)信息技术服务有限公司 | 一种区块链专利整理流程 |
CN111613277A (zh) * | 2020-05-22 | 2020-09-01 | 重庆大学 | 一种危险化学品领域的知识表示方法 |
CN113903410B (zh) * | 2021-12-08 | 2022-03-11 | 成都健数科技有限公司 | 一种化合物检索方法及系统 |
Citations (2)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
CN101503827A (zh) * | 2009-03-19 | 2009-08-12 | 西安近代化学研究所 | 基于smile化学表达式生成含能化合物分子组合库的方法 |
CN103700084A (zh) * | 2012-09-28 | 2014-04-02 | 淮海工学院 | 基于区域尺寸和弯曲度的化学分子结构图分割方法 |
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- 2016-05-18 CN CN201610330605.6A patent/CN106021474B/zh active Active
Patent Citations (2)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
CN101503827A (zh) * | 2009-03-19 | 2009-08-12 | 西安近代化学研究所 | 基于smile化学表达式生成含能化合物分子组合库的方法 |
CN103700084A (zh) * | 2012-09-28 | 2014-04-02 | 淮海工学院 | 基于区域尺寸和弯曲度的化学分子结构图分割方法 |
Non-Patent Citations (4)
Title |
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ChemDataBase数据库中化学分子子结构检索方法的设计与实现;潘凯;《中国优秀硕士学位论文全文数据库》;20100115;全文 |
Comparison of SMILES and molecular graphs as the representation of the molecular;A.A. Toropov等;《Chemometrics and Intelligent Laboratory Systems》;20111115;全文 |
mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATE X code;Eric K 等;《Cheminformatics》;20121002;全文 |
VF算法在化学结构检索中的应用;李琰等;《计算机与应用化学》;20020928;全文 |
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Application publication date: 20161012 Assignee: Wuhan Bilin Software Co.,Ltd. Assignor: WUHAN University OF SCIENCE AND TECHNOLOGY Contract record no.: X2022420000026 Denomination of invention: A method to determine whether there is a substructure relationship between smiles expressions Granted publication date: 20190625 License type: Common License Record date: 20220330 Application publication date: 20161012 Assignee: Wuhan Chutianyun Technology Co.,Ltd. Assignor: WUHAN University OF SCIENCE AND TECHNOLOGY Contract record no.: X2022420000027 Denomination of invention: A method to determine whether there is a substructure relationship between smiles expressions Granted publication date: 20190625 License type: Common License Record date: 20220330 |
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