Unofficial PubChem MCP Server

Instructions

Implementation Reference

• src/index.ts:1121-1123 (handler)

  The handler function that executes the core logic of the 'get_pharmacophore_features' tool. It currently returns a placeholder response indicating the feature is not yet implemented.
  private async handleGetPharmacophoreFeatures(args: any) { return { content: [{ type: 'text', text: JSON.stringify({ message: 'Pharmacophore features not yet implemented', args }, null, 2) }] }; }
• src/index.ts:563-572 (schema)

  The input schema definition for the tool, specifying the required 'cid' parameter as number or string.
  name: 'get_pharmacophore_features', description: 'Get pharmacophore features and binding site information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, },
• src/index.ts:776-777 (registration)

  Registration in the switch statement of the request handler, dispatching calls to the specific handler method.
  case 'get_pharmacophore_features': return await this.handleGetPharmacophoreFeatures(args);
• src/index.ts:562-732 (registration)

  The tool is registered as part of the comprehensive tools list provided to the MCP server.
  { name: 'get_pharmacophore_features', description: 'Get pharmacophore features and binding site information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, // Bioassay & Activity Data (5 tools) { name: 'search_bioassays', description: 'Search for biological assays by target, description, or source', inputSchema: { type: 'object', properties: { query: { type: 'string', description: 'General search query' }, target: { type: 'string', description: 'Target protein or gene name' }, source: { type: 'string', description: 'Data source (e.g., ChEMBL, NCGC)' }, max_records: { type: 'number', description: 'Maximum number of results (1-1000, default: 100)', minimum: 1, maximum: 1000 }, }, required: [], }, }, { name: 'get_assay_info', description: 'Get detailed information for a specific bioassay by AID', inputSchema: { type: 'object', properties: { aid: { type: 'number', description: 'PubChem Assay ID (AID)' }, }, required: ['aid'], }, }, { name: 'get_compound_bioactivities', description: 'Get all bioassay results and activities for a compound', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, activity_outcome: { type: 'string', enum: ['active', 'inactive', 'inconclusive', 'all'], description: 'Filter by activity outcome (default: all)' }, }, required: ['cid'], }, }, { name: 'search_by_target', description: 'Find compounds tested against a specific biological target', inputSchema: { type: 'object', properties: { target: { type: 'string', description: 'Target name (gene, protein, or pathway)' }, activity_type: { type: 'string', description: 'Type of activity (e.g., IC50, EC50, Ki)' }, max_records: { type: 'number', description: 'Maximum number of results (1-1000, default: 100)', minimum: 1, maximum: 1000 }, }, required: ['target'], }, }, { name: 'compare_activity_profiles', description: 'Compare bioactivity profiles across multiple compounds', inputSchema: { type: 'object', properties: { cids: { type: 'array', items: { type: 'number' }, description: 'Array of PubChem CIDs (2-50)', minItems: 2, maxItems: 50 }, activity_type: { type: 'string', description: 'Specific activity type for comparison (optional)' }, }, required: ['cids'], }, }, // Safety & Toxicity (4 tools) { name: 'get_safety_data', description: 'Get GHS hazard classifications and safety information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'get_toxicity_info', description: 'Get toxicity data including LD50, carcinogenicity, and mutagenicity', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'assess_environmental_fate', description: 'Assess environmental fate including biodegradation and bioaccumulation', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'get_regulatory_info', description: 'Get regulatory information from FDA, EPA, and international agencies', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, // Cross-References & Integration (4 tools) { name: 'get_external_references', description: 'Get links to external databases (ChEMBL, DrugBank, KEGG, etc.)', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'search_patents', description: 'Search for chemical patents and intellectual property information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, query: { type: 'string', description: 'Patent search query (alternative to CID)' }, }, required: [], }, }, { name: 'get_literature_references', description: 'Get PubMed citations and scientific literature references', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'batch_compound_lookup', description: 'Process multiple compound IDs efficiently', inputSchema: { type: 'object', properties: { cids: { type: 'array', items: { type: 'number' }, description: 'Array of PubChem CIDs (1-200)', minItems: 1, maxItems: 200 }, operation: { type: 'string', enum: ['property', 'synonyms', 'classification', 'description'], description: 'Operation to perform (default: property)' }, }, required: ['cids'], }, }, ], }));