Individual skill
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.
skills/molfeat/SKILL.md
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- Last checked
- Nov 10, 2026
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- License
- MIT
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Read excerpt
# Molfeat — Small-molecule featurization
## When to use
Use this skill to turn SMILES or RDKit molecules into fingerprints, descriptors,
pharmacophores, or pretrained embeddings for molecular machine learning and similarity
search. Compare representations on the same molecular split and assay endpoint.
This skill targets **Molfeat 1.0.0**. The previous 0.11 runtime guidance is obsolete:
1.x supports modern Python and removes DGL/DGLLife, legacy Graphormer, and protein
adapters. Historical model-store cards can still name removed adapters. The tagged
[1.0 migration guide](https://github.com/datamol-io/molfeat/blob/1.0.0/docs/migration.md)
and source take precedence over older pages still served at the documentation's
`stable` URL.