unimol
95 / 100 · Low risk
Fine to try.
A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in RDKit SMILES validation. USE WHEN you need to generate molecular embeddings, train machine learning models for chemical properties, or run predictions on SMILES datasets (.csv/.smi) using the Uni-Mol framework.
What this skill can do
Runs commands on your computer
Install
Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.
if [ -e ~/.agents/skills/'unimol' ] || [ -L ~/.agents/skills/'unimol' ]; then echo 'A skill folder named unimol already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/jinzhezenggroup/computational-chemistry-agent-skills' "$d" && git -C "$d" checkout --quiet '8ab83a96292bb4d13ba7e4a2b015015f0332e8cc' -- 'molecular-representation/unimol' && mkdir -p ~/.agents/skills && cp -R "$d"/'molecular-representation/unimol' ~/.agents/skills/'unimol' && 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/'unimol' ~/.claude/skills/'unimol' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.
Badge for your README
[](https://zalavijaysinh.github.io/skilltrust/repos/jinzhezenggroup/computational-chemistry-agent-skills/)
Score history
| Date | Version | Score |
|---|---|---|
| 2026-11-07 | 8ab83a9 | 95 |