calculate_descriptors
Compute molecular descriptors and fingerprints for chemical compounds using PubChem data to analyze molecular properties and structure.
Instructions
Calculate comprehensive molecular descriptors and fingerprints
Tool call template
Replace each placeholder with a value matching the input schema. Only required parameters are included; add optional parameters as needed.
{
"id": 1,
"jsonrpc": "2.0",
"method": "tools/call",
"params": {
"arguments": {
"cid": "<cid>"
},
"name": "calculate_descriptors"
}
}Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID (CID) | |
| descriptor_type | No | Type of descriptors (default: all) |
Implementation Reference
- src/index.ts:1105-1107 (handler)The main handler function for the 'calculate_descriptors' tool. It currently returns a placeholder message indicating that descriptor calculation is not yet implemented.
private async handleCalculateDescriptors(args: any) { return { content: [{ type: 'text', text: JSON.stringify({ message: 'Descriptor calculation not yet implemented', args }, null, 2) }] }; } - src/index.ts:518-525 (schema)Input schema definition for the 'calculate_descriptors' tool, specifying parameters like CID and descriptor type.
inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, descriptor_type: { type: 'string', enum: ['all', 'basic', 'topological', '3d'], description: 'Type of descriptors (default: all)' }, }, required: ['cid'], }, - src/index.ts:515-526 (registration)Registration of the 'calculate_descriptors' tool in the ListTools response, including name, description, and input schema.
{ name: 'calculate_descriptors', description: 'Calculate comprehensive molecular descriptors and fingerprints', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, descriptor_type: { type: 'string', enum: ['all', 'basic', 'topological', '3d'], description: 'Type of descriptors (default: all)' }, }, required: ['cid'], }, }, - src/index.ts:768-769 (registration)Dispatch case in the CallToolRequest handler that routes 'calculate_descriptors' calls to the specific handler method.
case 'calculate_descriptors': return await this.handleCalculateDescriptors(args);