Molfeat
技能 已验证 活跃Molecular 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.
功能
- 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
使用场景
- Building QSAR/QSPR models
- Performing virtual screening and similarity searching
- Generating molecular embeddings for deep learning
- Converting SMILES strings to ML-ready numerical features
非目标
- Performing molecular simulations
- De novo molecular generation (though some models can be used for this)
- Directly handling experimental data beyond molecular structures
安装
npx skills add K-Dense-AI/claude-scientific-skills通过 npx 运行 Vercel skills CLI(skills.sh)— 需要本地安装 Node.js,以及至少一个兼容 skills 的智能体(Claude Code、Cursor、Codex 等)。前提是仓库遵循 agentskills.io 格式。
质量评分
已验证类似扩展
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