Molecular featurization hub with one consistent interface over 100+ featurizers. Fingerprints (ECFP/Morgan, MACCS, atom pair, topological torsion, Avalon, RDKit, ERG), RDKit and Mordred descriptor sets, pharmacophore and 3D shape descriptors, scaffold keys, and pretrained embeddings (ChemBERTa, ChemGPT, MolT5, GIN, Graphormer) through a common transformer API with caching and parallelism.
安装
npx skills add K-Dense-AI/drug-discovery-agent-skills --skill molfeatnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill molfeat -a claude-code -gnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill molfeat -a codex -ggemini skills install https://github.com/K-Dense-AI/drug-discovery-agent-skills.git --path skills/molfeatgh skill install K-Dense-AI/drug-discovery-agent-skills molfeatgit clone --depth 1 https://github.com/K-Dense-AI/drug-discovery-agent-skills /tmp/K-Dense-AI__drug-discovery-agent-skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/K-Dense-AI__drug-discovery-agent-skills/skills/molfeat ~/.claude/skills/molfeat # Claude Code
cp -R /tmp/K-Dense-AI__drug-discovery-agent-skills/skills/molfeat ~/.agents/skills/molfeat # Codex, Cursor, Gemini CLI, Copilot, OpenCode