Rdkit
MCP Serverby hxk622 · Added 5mo ago
Claude
4
Install
git clone https://github.com/hxk622/TokenDanceAdd to Claude
claude mcp add rdkitQuick Setup Config
Copy & paste ready~/Library/Application Support/Claude/claude_desktop_config.json (macOS) %APPDATA%\Claude\claude_desktop_config.json (Windows)
{
"mcpServers": {
"rdkit": {
"command": "npx",
"args": [
"@modelcontextprotocol/rdkit"
]
}
}
}Paste into your Claude Desktop config file, then restart Claude.
About
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
Tags
ai-mlpythongoreactapiskill