molfeat-molecular-featurization
Molecular featurization hub (100+ featurizers) for ML. Convert SMILES to numerical representations via fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained models (ChemBERTa, GIN, Graphormer), and pharmacophore features. Scikit-learn compatible transformers with parallelization, caching, and state persistence. For QSAR, virtual screening, similarity search, and deep learning on molecules.
Installation and usage
Molecular featurization hub (100+ featurizers) for ML. Convert SMILES to numerical representations via fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained models (ChemBERTa, GIN, Graphormer), and pharmacophore features. Scikit-learn compatible transformers with parallelization, caching, and state persistence. For QSAR, virtual screening, similarity search, and deep learning on molecules.
Once installed, you can use this skill by running the following command in your terminal:
skills use molfeat-molecular-featurization