#1362: #1362: Chem: RDKit minimal lib - R-groups

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#1362: #1362: Chem: RDKit minimal lib - R-groups #1362

Closed StLeonidas closed 6 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. One of them are features essential for R-groups analysis. In Python RDKit they are used as: Chem.ReplaceCore Chem.GetMolFrags

Implement these both functions RDKit minimal lib using c++

Add this functionality to JS wrapper and to CFFI wrapper

StLeonidas commented 1 year ago

RDKit series

dnillovna commented 8 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14844