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Public package repository for the Datagrok.ai platform
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#1565: #1565: Chem: RDKit minimal lib - FromInchI #1565

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 the conversion from InchI to molecule in RDKit minimal lib using c++. In Python RDKit it is used as: MolFromInchi

Expected JS signature is: get_mol_from_inchi(inchi: string, sanitize: boolean = true, removeHs: boolean = true): string

Add this functionality to JS wrapper and to [CFFI wrapper]https://github.com/rdkit/rdkit/blob/5d0be00f8dee7d2098944b83c3bb08adb01504ec/Code/MinimalLib/cffiwrapper.cpp)

dnillovna commented 4 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14866

dnillovna commented 2 weeks ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-16116