molfeat - Molecular featurization for machine learning
Converts SMILES strings or RDKit molecules into numerical features for QSAR, screening, similarity search, and molecular machine learning.
Tags
Updated: 2026-09-29Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Convert molecular structures to features
- Compute molecular fingerprints
- Calculate molecular descriptors
- Generate pretrained embeddings
- Process batches in parallel
- Save and reload configurations
- Search available featurizers
Inputs
- SMILES strings
- RDKit molecules
- Molecular datasets
- Featurizer configurations
- Pretrained model names
Outputs
- Numerical feature vectors
- Molecular embeddings
- Featurizer configuration files
- Featurizer search results
Requirements
- Python environment
- molfeat package
- Optional featurizer dependencies