Shenzhen Jingtai Technology Co., Ltd.

Huanhuai Zhang

Jian Ma

Yang Liu

Shuhao Wen

Lipeng Lai

Guangxu Sun

A method for automatically generating a universal set of stereoisomers of an organic molecule. The method includes: (1) segmenting an input molecule into a group of fragments; (2) matching the obtained isomer fragments with fragment templates in a fragment template library; (3) generating all isomers of the corresponding fragments according to fragment template information; and (4) traversing all the isomer fragments and sites thereof, and assembling the fragments at the two ends of a broken bond in the step (1) according to all possible sites of a broken-bond atom to obtain all stereoisomers; and if filtering is needed, performing filtering according to a specified filtering rule.

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Guangdong, China

Huanhuai Zhang