About chemistry-skills
chemistry-skills is a collection of nine skills for chemical research and analysis. It spans cheminformatics, catalysis data, molecular simulations, chemistry literature, compound databases, retrosynthesis, and spectroscopy.
Key features
- 01Cheminformatics for molecular analysis
- 02Catalysis Hub reaction-data queries
- 03Chemical literature information extraction
- 04Molecular simulation automation guidance
- 05Computational chemistry methods
- 06Molecular dynamics workflows
- 07PubChem compound and bioassay search
- 08Retrosynthesis and reaction prediction
- 09Spectral data analysis
Use cases
- 01Querying computational catalysis data
- 02Finding compounds and bioassay records
- 03Setting up molecular dynamics simulations
- 04Analyzing NMR, IR, mass spectrometry, or UV-Vis spectra
Install
Copy the command and run it in a terminal.
$
npx skills add https:/After installing, type/chemistry-skillsin Claude Code to confirm it loaded.
Details
From the project READMEChemistry — 9 Skills
Select the skill matching the user's need, then read its SKILL.md.
| Skill | Description |
|---|---|
| cactus-cheminformatics-guide | PNNL cheminformatics LLM agent for molecular analysis |
| catalysis-hub-api | Query computational catalysis reaction data via Catalysis Hub GraphQL |
| chemeagle-guide | Multi-agent system for chemical literature information extraction |
| chemgraph-agent-guide | Automate molecular simulations with the ChemGraph agentic framework |
| computational-chemistry-guide | DFT, molecular simulation, and reaction prediction tools for chemists |
| molecular-dynamics-guide | Molecular dynamics simulation setup, execution, and trajectory analysis |
| pubchem-api-guide | Search PubChem for chemical compounds, structures, and bioassay data |
| retrosynthesis-guide | Retrosynthetic analysis and computational reaction prediction |
| spectroscopy-analysis-guide | Spectral data analysis for NMR, IR, mass spectrometry, and UV-Vis |
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