molfeat
Molfeat
Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
This page mirrors an upstream repository entry. It does not mean the skill is already part of the SCI Skills curated catalog.
- Raw path
- scientific-skills/molfeat
- Allowed tools
- -
- Repository version
- 2.31.0
- Synced at
- March 27, 2026
About this skill
About this skill
Molfeat is a comprehensive Python library for molecular featurization that unifies 100+ pre-trained embeddings and hand-crafted featurizers. Convert chemical structures (SMILES strings or RDKit molecules) into numerical representations for machine learning tasks including QSAR modeling, virtual screening, similarity searching, and deep learning applications. Features fast parallel processing, scikit-learn compatible
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