superstructure_search
Find larger chemical compounds that contain your query structure using SMILES input to identify parent molecules and related chemical structures.
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)The main handler function that executes the superstructure_search tool. It currently returns a placeholder response indicating the feature is 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:469-476 (schema)The input schema defining the parameters for the superstructure_search tool: requires a SMILES string, optional max_records.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:466-477 (registration)The tool registration entry in the ListTools response, specifying name, description, and input schema.{ 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 (handler)The switch case in the CallToolRequestSchema handler that dispatches to the specific tool handler.case 'superstructure_search': return await this.handleSuperstructureSearch(args);