Datamol
MCP Serverby hxk622 · Added 5mo ago
Claude
4
Install
git clone https://github.com/hxk622/TokenDanceAdd to Claude
claude mcp add datamolQuick Setup Config
Copy & paste ready~/Library/Application Support/Claude/claude_desktop_config.json (macOS) %APPDATA%\Claude\claude_desktop_config.json (Windows)
{
"mcpServers": {
"datamol": {
"command": "npx",
"args": [
"@modelcontextprotocol/datamol"
]
}
}
}Paste into your Claude Desktop config file, then restart Claude.
About
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
Tags
ai-mlpythongobashreactskill