calculate_descriptors
Compute molecular descriptors and physicochemical properties for compounds using ChEMBL IDs or SMILES strings. Essential for analyzing compound characteristics in drug discovery and cheminformatics.
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) |