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Public package repository for the Datagrok.ai platform
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#1562: Chem: R-groups (c++ to JS) #1562

Closed StLeonidas closed 5 months ago

StLeonidas commented 1 year ago

Datagrok uses RDKit minimal lib for cheminformatics related calculations. Minimal lib is limited to a subset of features presented in RDKit which is usually wrapped and used in Python. Some more features will be useful in the minimal lib. Implement R-groups analysis in RDKit minimal lib using c++. In Python RDKit we implemented it as: find R-group

Expected JS signature is: find_rgroups(molecules: string[], core: string): { [fragment: string] : string[]; }(see line 73 in Python script)

Add this functionality to JS wrapper and to CFFI wrapper

Example of usage: Image

dnillovna commented 7 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14863