Compute relative and absolute binding free energies with the Open Free Energy toolkit — the rigorous alchemical alternative to docking scores when a congeneric series needs reliable potency ranking. Use this skill to plan a perturbation network over a ligand set, choose atom mappings, run hybrid-topology or separated-topology protocols, and analyse the result — per-edge ΔΔG with uncertainty…
Install
npx skills add K-Dense-AI/drug-discovery-agent-skills --skill free-energy-perturbationnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill free-energy-perturbation -a claude-code -gnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill free-energy-perturbation -a codex -ggemini skills install https://github.com/K-Dense-AI/drug-discovery-agent-skills.git --path skills/free-energy-perturbationgh skill install K-Dense-AI/drug-discovery-agent-skills free-energy-perturbationgit 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/free-energy-perturbation ~/.claude/skills/free-energy-perturbation # Claude Code
cp -R /tmp/K-Dense-AI__drug-discovery-agent-skills/skills/free-energy-perturbation ~/.agents/skills/free-energy-perturbation # Codex, Cursor, Gemini CLI, Copilot, OpenCode