De la autor
Converts SMILES strings or RDKit/datamol molecules into numerical features using molfeat (0.11.0), which provides calculators, scikit-learn compatible transformers, and pretrained embedding models. Covers fingerprints (ECFP, MACCS, MAP4), RDKit and Mordred descriptors, pharmacophore descriptors, and pretrained models such as ChemBERTa and GIN, with parallel processing and caching. Use when building QSAR or QSPR models from SMILES. Use when choosing among molecular featurizers for a property prediction task. Use when generating embeddings for virtual screening, similarity search, or chemical space clustering. Use when adding a featurizer to a scikit-learn pipeline. Not for general cheminformatics tasks such as reading or editing structures, which belong to RDKit itself.
Instalare
npx skills add KalarisLabs/research-agent-skills --skill molfeat -a claude-code
Se instalează în .claude/skills/molfeat/ · Fiecare comandă descarcă skill-ul direct de pe GitHub cu utilitarul open source skills.
Fără descărcare: licența acestui skill (Personalizată sau neclară) nu ne permite să-i redistribuim fișierele. Comenzile de instalare le iau direct de pe GitHub.
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De ce 77
aiqbench calculează scorul de încredere din semnale publice. Nu este un audit de securitate, așa că citește un skill înainte să-l instalezi.
Skill-uri similare
Cele mai apropiate de acesta prin ce fac și când sunt folosite.
- alterlab-molfeatAlterLab-IEU/AlterLab-Academic-SkillsFeaturizes molecules for machine learning with molfeat — ECFP/MACCS/MAP4 fingerprints, RDKit and Mordred physicochemical descriptors, pharmacophore and shape descriptors, and pretrained embeddings (ChemBERTa, ChemGPT, CheMeleon) exposed as scikit-learn transformers that convert SMILES into feature vectors. Use when turning molecules into ML-ready feature matrices for QSAR/QSPR or virtual screening, or benchmarking fingerprint against descriptor and embedding representations; for training models and MoleculeNet benchmarks on those features prefer alterlab-deepchem, and for low-level fingerprint or descriptor primitives prefer alterlab-rdkit. Part of the AlterLab Academic Skills suite.Altele★ 78
- molfeat-molecular-featurizationjaechang-hits/SciAgent-SkillsMolecular featurization hub (100+ featurizers) for ML. SMILES to fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained embeddings (ChemBERTa, GIN, Graphormer), pharmacophores. Scikit-learn compatible with parallelization/caching. For QSAR, virtual screening, similarity, and molecular DL.Altele★ 383
- datamolK-Dense-AI/scientific-agent-skillsPythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.Design★ 54.5K
- alterlab-rdkitAlterLab-IEU/AlterLab-Academic-SkillsProvides the RDKit cheminformatics toolkit for low-level, fine-grained molecular primitives — SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure/SMARTS search, 2D/3D coordinate generation, similarity, and reaction handling. Use when custom sanitization, specialized fingerprint or descriptor algorithms, reaction enumeration, or conformer generation demand direct API control; for a high-level pandas-friendly wrapper over RDKit prefer alterlab-datamol, and for turning molecules into ML feature vectors prefer alterlab-molfeat. Part of the AlterLab Academic Skills suite.Date★ 78
- alterlab-datamolAlterLab-IEU/AlterLab-Academic-SkillsWraps RDKit in a high-level, pandas-friendly datamol interface with sensible defaults for everyday drug discovery — SMILES/SDF loading into DataFrames, molecule standardization, descriptors, fingerprints, Butina clustering, 3D conformer generation, scaffold analysis, and parallel batch processing, returning native rdkit.Chem.Mol objects. Use when running standard cheminformatics pipelines on molecule tables with minimal boilerplate; for low-level control, custom sanitization, or specialized algorithms prefer alterlab-rdkit. Part of the AlterLab Academic Skills suite.Date★ 78
- rdkit-cheminformaticsjaechang-hits/SciAgent-SkillsCheminformatics toolkit for molecular analysis and virtual screening: SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints (Morgan/ECFP, MACCS), Tanimoto similarity, SMARTS substructure filtering, Lipinski drug-likeness, reaction enumeration, 2D/3D coordinates. For simpler API use datamol; use RDKit for fine-grained sanitization, custom fingerprints, or SMARTS/reaction control.Știință★ 383
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