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) |
Input Schema (JSON Schema)
{
"properties": {
"chembl_id": {
"description": "ChEMBL compound ID",
"type": "string"
},
"smiles": {
"description": "SMILES string (alternative to ChEMBL ID)",
"type": "string"
}
},
"required": [],
"type": "object"
}