Alterlab Molfeat

AlterLab Creative Technologies Laboratory

Featurizes 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.

Install

npx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-molfeat

npx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-molfeat -a claude-code -g

npx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-molfeat -a codex -g

gemini skills install https://github.com/AlterLab-IEU/AlterLab-Academic-Skills.git --path skills/cheminformatics/alterlab-molfeat

gh skill install AlterLab-IEU/AlterLab-Academic-Skills alterlab-molfeat

git clone --depth 1 https://github.com/AlterLab-IEU/AlterLab-Academic-Skills /tmp/AlterLab-IEU__AlterLab-Academic-Skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/AlterLab-IEU__AlterLab-Academic-Skills/skills/cheminformatics/alterlab-molfeat ~/.claude/skills/alterlab-molfeat   # Claude Code
cp -R /tmp/AlterLab-IEU__AlterLab-Academic-Skills/skills/cheminformatics/alterlab-molfeat ~/.agents/skills/alterlab-molfeat   # Codex, Cursor, Gemini CLI, Copilot, OpenCode

Install

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