get_compound_properties
Retrieve specific molecular properties (MW, logP, TPSA, etc.) for a PubChem compound by entering its CID to support chemical analysis and research.
Instructions
Get molecular properties (MW, logP, TPSA, etc.)
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID (CID) | |
| properties | No | Specific properties to retrieve (optional) |
Implementation Reference
- src/index.ts:1075-1102 (handler)Main handler function that validates input, fetches specified molecular properties from PubChem API for a given CID, and returns JSON response.private async handleGetCompoundProperties(args: any) { if (!isValidPropertiesArgs(args)) { throw new McpError(ErrorCode.InvalidParams, 'Invalid compound properties arguments'); } try { const properties = args.properties || [ 'MolecularWeight', 'XLogP', 'TPSA', 'HBondDonorCount', 'HBondAcceptorCount', 'RotatableBondCount', 'Complexity', 'HeavyAtomCount', 'Charge' ]; const response = await this.apiClient.get(`/compound/cid/${args.cid}/property/${properties.join(',')}/JSON`); return { content: [ { type: 'text', text: JSON.stringify(response.data, null, 2), }, ], }; } catch (error) { throw new McpError( ErrorCode.InternalError, `Failed to get compound properties: ${error instanceof Error ? error.message : 'Unknown error'}` ); } }
- src/index.ts:503-514 (schema)Input schema definition for the get_compound_properties tool, specifying CID as required and optional properties array.{ name: 'get_compound_properties', description: 'Get molecular properties (MW, logP, TPSA, etc.)', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, properties: { type: 'array', items: { type: 'string' }, description: 'Specific properties to retrieve (optional)' }, }, required: ['cid'], }, },
- src/index.ts:766-767 (registration)Switch case registration that dispatches tool calls to the handleGetCompoundProperties method.case 'get_compound_properties': return await this.handleGetCompoundProperties(args);
- src/index.ts:114-123 (helper)Type guard function to validate arguments for the get_compound_properties tool.const isValidPropertiesArgs = ( args: any ): args is { cid: number | string; properties?: string[] } => { return ( typeof args === 'object' && args !== null && (typeof args.cid === 'number' || typeof args.cid === 'string') && (args.properties === undefined || (Array.isArray(args.properties) && args.properties.every((p: any) => typeof p === 'string'))) ); };