calculate_descriptors
Generate molecular descriptors and physicochemical properties for compounds using ChEMBL IDs or SMILES strings with the ChEMBL MCP Server.
Instructions
Calculate molecular descriptors and physicochemical properties
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| chembl_id | No | ChEMBL compound ID | |
| smiles | No | SMILES string (alternative to ChEMBL ID) |