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ChemMCP
A Chemistry Toolkit that turns your AI assistant into a Chemistry coscientist..
61stars
10forks
Python
aiai4chemistryai4sciencechemistryllmsmcptoolboxtoolkit
Quality signals
StaleNo testsNo CIThin docsNo licenseNew
AI summary
Auto-generated overview of what this skill does and when to reach for it.
Turns any MCP-compatible AI assistant into a chemistry-aware toolkit for molecular analysis, reaction prediction, and property calculations without domain-specific training.
Use this when
- Your AI assistant needs to analyze molecular structures or predict chemical properties
- You're building an agentic workflow for drug discovery or materials science
- Your research requires reaction pathway prediction or synthesis planning
- You want to integrate chemistry tools into an existing MCP-enabled LLM client
- You need to process chemical data in Python scripts or notebooks
Don't use when
- You only need basic text-based chemistry information (use PubChem API instead)
- Your project involves proprietary or restricted chemical data
- You require real-time lab equipment control or physical robotics
Capabilities
- Molecule property prediction (solubility, toxicity, etc.)
- Reaction pathway and product prediction
- Molecular structure analysis and visualization
- Chemical data processing and pipeline automation
- Safety checks for hazardous molecules
- Extensible toolkit for adding custom chemistry functions
InstallMCPInstall as a Claude Code skill
Universal installANY TOOL
$ npx skillcity@latest OSU-NLP-Group/ChemMCPAuto-detects the skill or MCP server in this repo and installs it for Claude Code, Codex, Cursor, Cline, OpenCode, Gemini CLI, Anti-Gravity, OpenClaw and Hermes.
Requires Node.js 18+ (ships with npx).
Or install manually
# Install into ~/.claude/skills/ mkdir -p ~/.claude/skills/chemmcp curl -fsSL https://raw.githubusercontent.com/OSU-NLP-Group/ChemMCP/main/README.md -o ~/.claude/skills/chemmcp/SKILL.md
Loading README…
Ask a simulated agent to run this skill. It loads the real SKILL.md and reasons over your task with NVIDIA.
chemmcp — sandboxAI sandbox
Pick a quick prompt below or type your own — watch the agent execute this skill step by step.
guest@skillcity:~$Try a prompt