calculate_descriptors
Generate molecular descriptors and fingerprints for PubChem compounds by CID. Choose descriptor types: basic, topological, 3D, or all to analyze chemical properties and structures.
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) |
Input Schema (JSON Schema)
{
"properties": {
"cid": {
"description": "PubChem Compound ID (CID)",
"type": [
"number",
"string"
]
},
"descriptor_type": {
"description": "Type of descriptors (default: all)",
"enum": [
"all",
"basic",
"topological",
"3d"
],
"type": "string"
}
},
"required": [
"cid"
],
"type": "object"
}