Molfeat — Molecular Featurization Hub
Overview
Molfeat is a comprehensive Python library for molecular featurization that unifies 100+ pre-trained embeddings and hand-crafted featurizers under a scikit-learn compatible API. Convert SMILES strings into numerical representations (fingerprints, descriptors, deep learning embeddings) for QSAR modeling, virtual screening, similarity searching, and chemical space analysis.
When to Use
- Building QSAR/QSPR models requiring molecular feature
[Description truncada. Veja o README completo no GitHub.]