Indexing system and method of generic chemical structure

A chemical structure and indexing technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of unable to modify indexing results, image distortion, training difficulties, etc.

Active Publication Date: 2008-06-11
北京东方灵盾科技有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

The ISIS series products launched by MDL, a world-renowned chemical information processing company in recent years, have the function of structure input, but this series of products are designed to determine the input of structures, and are not suitable for expressing complex family chemical structure logic systems. It barely indexes the fami...

Method used

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  • Indexing system and method of generic chemical structure
  • Indexing system and method of generic chemical structure
  • Indexing system and method of generic chemical structure

Examples

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no. 1 example

[0060] FIG. 1 shows the hardware architecture diagram of the patent family chemical structure indexing system 10 and the indexing method of the present invention. The system architecture includes a processor 12 , a main memory 13 , one or more storage devices 14 , a display device 15 , and an input device 16 . The various pieces of hardware are connected to each other through the system bus 11 to transmit information.

[0061] The processor 12 is the core of the data processing of the group chemical indexing system 10 , and is responsible for processing and calculating all the data inside the group chemical structure indexing system 10 . The bus 11 is responsible for the exchange of all data within the group chemical structure indexing system 10 . The main memory 13 is used to store programs and data in execution state. The storage device 14 is used to store computer programs and computer operation data, which can be specifically classified into hard disks, floppy disks, mag...

no. 2 example

[0116] The following describes the second embodiment, and the part with the same function as that of the first embodiment will not be repeated here.

[0117] The functional block diagram of the drawing tool 20 of the family chemical structure indexing system and indexing method is shown in FIG. 2 .

[0118] The family structure indexing sub-module 212 in the indexing operation main module 21 is used to index the family chemical structure. First, the user inputs the chemical structure through the input device 16. The area creates matrix data corresponding to the molecular structure, analyzes and calculates the matrix data, and finally converts the data in the main storage area into Windows bitmap graphic data and outputs them to the storage device 14 according to instructions. This module also includes the conversion of molecular structures and their related data into SDF file format, which can be used to manipulate large amounts of molecular structure data. When saving the da...

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PUM

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Abstract

An indexing system and indexing method when establishing database of chemical structure in particular to a generic chemical structure is related, which is used for indexing and drawing Markush structural drawings and have the functions of editing, accessing, handling format, converting data, checking error and managing template. The method comprises the following main steps: (a) inputting skeleton structure information and substituent information determining chemical structure and Markush in the form of graphics; (b) converting input graphical information to molecular structure data; (c) converting the molecular structure drawn currently to link list data or Windows bitmap graphic data; (d) rearranging the molecular structure vertically or transversely; (e) making corresponding error prompt to the input incorrect chemical structure; (f) arranging and displaying all the substituent group in the form of table; (g) displaying RGroup tree-structured relation graph. The Markush indexing system and indexing method being able to check error automatically improves structural adaptation input by indexing, accuracy of indexing, indexing efficiency and accuracy of retrieval.

Description

technical field [0001] The invention relates to an indexing system and an indexing method for chemical structures, especially family chemical structures, and in particular to an indexing system and an indexing method for establishing a database of chemical structures, especially family chemical structures. Background technique [0002] In 1924, a dye patent applied by Mr. Eugene Markush of the United States was granted a US patent. Mr. Markush first used the family chemical structure expression method to represent a group of compounds with the same parent structure but variable substituents, in order to expand the protection scope of his declared patent. Since then, in the patent literature in the field of chemistry, it is common to see a family chemical structure containing the characteristic represented by Rn, and this structure is collectively referred to as the Markush structure by later generations. The emergence of the Markush structure has brought the protection of c...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 徐峻刘延淮王新毅
Owner 北京东方灵盾科技有限公司
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