Indexing system and method of generic chemical structure

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...

AI Technical Summary

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 family chemical structure, which has problems such as high input error rate, difficult error correction, poor compatibility and difficult training, and when the complex family chemical structure is read back from the database, the image is distorted and seriously distorted, and it is almost impossible to correct the error. Modify the indexing results of

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