superstructure_search
Identify larger chemical compounds containing a specified structure using a SMILES string. Retrieve up to 10,000 results for comprehensive analysis of superstructures.
Instructions
Find larger compounds that contain the query structure
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| max_records | No | Maximum number of results (1-10000, default: 100) | |
| smiles | Yes | SMILES string of the query structure |
Implementation Reference
- src/index.ts:1016-1018 (handler)Handler function that executes the superstructure_search tool. Currently returns a placeholder message indicating it's not yet implemented.private async handleSuperstructureSearch(args: any) { return { content: [{ type: 'text', text: JSON.stringify({ message: 'Superstructure search not yet implemented', args }, null, 2) }] }; }
- src/index.ts:466-477 (schema)Tool registration in ListToolsRequestSchema response, including name, description, and input schema definition for superstructure_search.{ name: 'superstructure_search', description: 'Find larger compounds that contain the query structure', inputSchema: { type: 'object', properties: { smiles: { type: 'string', description: 'SMILES string of the query structure' }, max_records: { type: 'number', description: 'Maximum number of results (1-10000, default: 100)', minimum: 1, maximum: 10000 }, }, required: ['smiles'], }, },
- src/index.ts:758-759 (registration)Dispatch case in the main CallToolRequestSchema handler that routes superstructure_search calls to the specific handler function.case 'superstructure_search': return await this.handleSuperstructureSearch(args);