superstructure_search
Search PubChem for compounds containing a specific chemical structure by providing its SMILES string. Returns larger molecules that include the query structure as a substructure.
Instructions
Find larger compounds that contain the query structure
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| smiles | Yes | SMILES string of the query structure | |
| max_records | No | Maximum number of results (1-10000, default: 100) |
Implementation Reference
- src/index.ts:1016-1018 (handler)The handler function for 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:466-477 (registration)Tool registration in the ListToolsRequestSchema handler, including name, description, and input schema definition.
{ 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)Dispatcher case in the CallToolRequestSchema handler that routes calls to the superstructure_search handler.
case 'superstructure_search': return await this.handleSuperstructureSearch(args); - src/index.ts:469-476 (schema)Input schema definition for the superstructure_search tool, specifying parameters like smiles and 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'], },