molfeat
Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML. Covers ECFP/MACCS fingerprints, RDKit descriptors, pharmacophores, pretrained embeddings, configuration persistence, and molecule-to-label alignment.
- Version
- 2.0
- License
- Apache-2.0 license
- Compatibility
- Requires Python 3.11+ and molfeat 1.0.0 (RDKit, datamol, PyTorch). macOS Intel needs Python 3.11–3.12 and upstream platform-specific dependency pins. Optional extras and network access are needed for pretrained models; core fingerprints run offline.
Pinned to revision 68105dd992f1, 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/SKILL_CN.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.