Method for automatically generating universal set of stereoisomers of organic molecule
US11562809B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Dec 25, 2018 |
| Grant date | Jan 24, 2023 |
| Priority date | — |
| Expiry date | Apr 22, 2040 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
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.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.