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medchem

80 / 100 · Low risk

Fine to try.

By KalarisLabs/research-agent-skills (GitHub) · research · 126 stars · scanned at commit 802bbea

Filters and triages small-molecule libraries with the Python medchem library (datamol-io, v2.0.5) on top of RDKit and datamol. Covers drug-likeness rules (Lipinski, Veber, CNS, lead-like) via RuleFilters, structural alerts (ChEMBL-derived sets, NIBR, PAINS, Brenk), chemical group detection, ZINC-based complexity thresholds, scaffold constraints, and the medchem query language (QueryFilter). Use when screening a compound library for drug-likeness, removing PAINS or other structural-alert compoun…

Works with any agent that supports SKILL.md skills.

What this skill can do

Install

Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.

if [ -e ~/.agents/skills/'medchem' ] || [ -L ~/.agents/skills/'medchem' ]; then echo 'A skill folder named medchem already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/KalarisLabs/research-agent-skills' "$d" && git -C "$d" checkout --quiet '802bbea44e551abac24d6856f83fc55149bbdba3' -- 'skills/medchem' && mkdir -p ~/.agents/skills && cp -R "$d"/'skills/medchem' ~/.agents/skills/'medchem' && rm -rf "$d"; fi

Codex reads ~/.agents/skills directly. For Claude Code, Cursor, Copilot, Gemini CLI, Antigravity or OpenCode, also link it. For Claude Code: ln -s ~/.agents/skills/'medchem' ~/.claude/skills/'medchem' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.

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