rdkit-repr
97 / 100 · Low risk
Fine to try.
A standardized CLI wrapper for RDKit molecular featurization workflows that handles physicochemical descriptor computation (outputs .csv) and molecular fingerprint extraction (outputs .npy or .csv), with built-in SMILES validation. USE WHEN you need to compute RDKit molecular descriptors or fingerprints from SMILES datasets (.csv/.smi), or when you want to list all available descriptor names and presets.
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/'rdkit-repr' ] || [ -L ~/.agents/skills/'rdkit-repr' ]; then echo 'A skill folder named rdkit-repr 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 "$d" checkout --quiet '8ab83a96292bb4d13ba7e4a2b015015f0332e8cc' -- 'molecular-representation/rdkit-repr' && mkdir -p ~/.agents/skills && cp -R "$d"/'molecular-representation/rdkit-repr' ~/.agents/skills/'rdkit-repr' && 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/'rdkit-repr' ~/.claude/skills/'rdkit-repr' (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 | 97 |