ChatMol Property Calculator

Example Use Cases

• 1

  Enrich chemical CSV datasets with computed molecular descriptors (molecular weight, LogP, TPSA, formula) for downstream analysis or visualization.

• 2

  Perform drug-likeness and filtering (Lipinski, Veber, PAINS, QED) to triage or prioritize small-molecule libraries.

• 3

  Conversational or automated integration (via Claude Desktop/MCP) to answer chemistry questions or run descriptor calculations on user-provided SMILES.

Description

ChatMol is a molecular property calculator MCP server that uses RDKit and pandas to compute a wide range of descriptors (e.g., molecular weight, LogP, TPSA, ring counts, graph indices, fragment counts) and drug-likeness filters (Lipinski, Veber, PAINS, etc.) from SMILES or CSV data. It adds calculated properties as new columns in CSV data and can process single SMILES strings or whole tables, enabling automated chemical data enrichment and analysis. Intended for use with Claude Desktop or other MCP clients, it streamlines descriptor generation for cheminformatics workflows and screening tasks.