From the author
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.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill unimol -a claude-code
Installs to .claude/skills/unimol/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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