molfeat

What problem does it solve?

MolFeat unifies 100+ featurizers (ECFP, MACCS, descriptors, pretrained models like ChemBERTa) and provides ready-to-use pipelines to convert SMILES to machine-learning features, speeding up model development and deployment in cheminformatics.

Core Features & Use Cases

• Single API for many featurizers: Mix fingerprints, descriptors, and embeddings.
• Batch transformers: Scikit-learn compatible transformers for pipelines.
• Performance & reproducibility: Parallel processing, caching, and state saving.
• Common workflows: QSAR, virtual screening, similarity search, deep learning embeddings.
• Use cases include traditional ML with fingerprints, interpretable descriptors, and transformer-based embeddings.

Quick Start

Featurize a small set of SMILES with FPCalculator and MoleculeTransformer, then train a simple model.