molfeat
Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
- Version
- 1.1
- License
- Apache-2.0 license
- Compatibility
- Requires Python 3.9–3.10 (molfeat 0.11.0 does not support 3.11+). Requires datamol, PyTorch, and optional extras for GNN/transformer models.
Pinned to revision de66e10cd0c8, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Edit
- Bash
Files
- skills/molfeat/SKILL.md
- skills/molfeat/references/api_reference.md
- skills/molfeat/references/available_featurizers.md
- skills/molfeat/references/choosing_a_featurizer.md
- skills/molfeat/references/examples.md
Every link opens the file at its source, pinned to the revision this page describes.