Automatic generation method for a stereoisomeric universal set of organic molecules

Abstract

The invention belongs to the field of organic molecule simulation calculation, and particularly relates to an automatic generation method for a stereoisomeric universal set of organic molecules, whichcomprises the following steps: (1) segmenting an input molecule into a group of fragments; (2) matching fragment templates in a fragment template library by using the obtained heterogeneous fragments; (3) generating all isomerism of the corresponding fragment according to the fragment template information; (4) traversing all heterogeneous fragments and loci thereof, and assembling the fragments at the two ends of the interrupted key in the step (1) according to all possible loci of broken key atoms to obtain all stereoisomers; and if filtering is needed, filtering can be performed according to a specified filtering rule. According to the method, the stereoisomerism of the similar fragments can be described conveniently, the number of the fragments is greatly reduced, and the constructiondifficulty of the fragment library is greatly reduced. According to the method, all stereoisomers of a molecule can be easily generated by segmenting, traversing all stereoisomers of the segments andthen combining and assembling according to sites.

Description

technical field [0001] The invention belongs to the field of organic molecular simulation calculations, and specifically relates to an automatic generation method for stereoisomerism complete sets of organic molecules, which is used for comprehensive analysis of chiral isomerism, cycloisomerism, and cis-trans isomerism of molecules without considering direct In the case of chain isomerism such as that formed by rotating flexible angles, all stereoisomerisms are generated. Background technique [0002] Stereoisomerization is of great importance in cheminformatics. The current common stereoisomerization methods are mainly knowledge-based methods for heterogeneous generation: [0003] Usually, existing heterogeneous libraries are used to find similar structural groups and give their stereoisomers. The most common way of this method is to disassemble the target molecule into fragments based on the known conformation database, and then search for the same or similar fragments i...

AI Technical Summary

Problems solved by technology

The main disadvantages of this method are: based on the existing knowledge, the fragment heterogeneity coverage of the database is not enough, and the stereoisomerism generated for some molecules is incomplete.

Especially for cycloisomerism, due to the variety of fused ring forms, it is difficult for existing databases to cover all cycloisomeric fragments

In addition, for newly emerging stereoisomers, they may not be found and need to be generated manually

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