molfeat - Convert molecular structures into ML features
Converts SMILES strings or RDKit molecules into fingerprints, descriptors, and pretrained embeddings for molecular machine learning.
Tags
Updated: 2026-10-01molecular featurizationcheminformaticsmolecular machine learningQSARvirtual screeningmolecular embeddings
Capabilities
Typical Inputs
What this skill does
- Generate molecular fingerprints
- Calculate molecular descriptors
- Extract pretrained embeddings
- Process molecular batches
- Parallelize feature computation
- Save featurizer configurations
Inputs
- SMILES strings
- RDKit molecules
- Featurizer selection
- Featurizer configuration
- Molecular datasets
Outputs
- Numerical feature vectors
- Molecular embeddings
- Featurizer configuration files
- Batch processing results
Requirements
- Python environment
- Installed molfeat package
- Optional featurizer dependencies
- Pretrained model dependencies