rdkit-chemoinformatics

Solid

RDKit chemoinformatics skill for molecular property calculation and compound library management

AI & Automation 1,160 stars 71 forks Updated today MIT

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Skill Content

# RDKit Chemoinformatics Skill ## Purpose Provide RDKit chemoinformatics for molecular property calculation and compound library management. ## Capabilities - Molecular descriptor calculation - SMILES/InChI handling - Substructure searching - Fingerprint generation - ADMET property prediction - Compound library filtering ## Usage Guidelines - Standardize molecular representations - Calculate relevant descriptors for analysis - Use fingerprints for similarity searching - Filter libraries by drug-like properties - Predict ADMET properties for prioritization - Document descriptor and fingerprint types ## Dependencies - RDKit - Open Babel - ChEMBL ## Process Integration - Molecular Docking and Virtual Screening (molecular-docking)

Details

Author
a5c-ai
Repository
a5c-ai/babysitter
Created
4 months ago
Last Updated
today
Language
JavaScript
License
MIT

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