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Public package repository for the Datagrok.ai platform
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#1401: #1401: Chem: RDKit minimal lib - Murcko Scaffolds and FromInchi #1401

Open StLeonidas opened 1 year 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. Basic features to support cheminformatics are among them. In Python RDKit they are used as: MolFromInchi MurckoScaffoldSmiles

Implement these both functions RDKit minimal lib using c++

Add this functionality to JS wrapper and to CFFI wrapper

skalkin commented 1 year ago

Murcko scaffolds and FromInchi seem to be very distinct features that each deserve a separate ticket :)

dnillovna commented 4 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14850

dnillovna commented 1 week ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-16103