search

datagrok-ai / public

Public package repository for the Datagrok.ai platform
MIT License
40 stars 26 forks source link

#1564: #1564: Chem: RDKit minimal lib - Murcko Scaffolds #1564

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. Implement Murcko Sacoffold in RDKit minimal lib using c++. In Python RDKit it is used as: MurckoScaffoldSmiles

Expected JS signature is: get_murcko_scaffold(smiles: string, includeChirality: boolean = false): string

Add this functionality to JS wrapper and to CFFI wrapper

dnillovna commented 4 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14865

dnillovna commented 2 weeks ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-16115