calculate_descriptors
Compute molecular descriptors and fingerprints using PubChem's CID for structural and property analysis. Select from basic, topological, 3D, or all descriptor types.
Instructions
Calculate comprehensive molecular descriptors and fingerprints
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID (CID) | |
| descriptor_type | No | Type of descriptors (default: all) |