Molfeat
Skill Verifiziert AktivMolecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.
To provide a unified and efficient way to convert molecular structures into numerical representations for machine learning applications.
Funktionen
- 100+ molecular featurizers (fingerprints, descriptors, embeddings)
- Pretrained models (ChemBERTa, GIN, etc.)
- Scikit-learn compatible transformers
- Parallel processing for batch featurization
- Support for SMILES and RDKit molecules
Anwendungsfälle
- Building QSAR/QSPR models
- Performing virtual screening and similarity searching
- Generating molecular embeddings for deep learning
- Converting SMILES strings to ML-ready numerical features
Nicht-Ziele
- Performing molecular simulations
- De novo molecular generation (though some models can be used for this)
- Directly handling experimental data beyond molecular structures
Installation
npx skills add K-Dense-AI/claude-scientific-skillsFührt das Vercel skills CLI (skills.sh) via npx aus — benötigt Node.js lokal und mindestens einen installierten skills-kompatiblen Agent (Claude Code, Cursor, Codex, …). Setzt voraus, dass das Repo dem agentskills.io-Format folgt.
Qualitätspunktzahl
VerifiziertVertrauenssignale
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