superstructure_search
Identify larger chemical compounds containing a specific query structure. Input a SMILES string to retrieve up to 10,000 results, aiding in chemical analysis and compound exploration through the PubChem database.
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 handler function that implements the logic for the 'superstructure_search' tool. Currently, it is a placeholder that returns a message 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 definition for the 'superstructure_search' tool, specifying the expected parameters: smiles (required string) and optional max_records (number).
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 registration of the 'superstructure_search' tool in the tools list returned by ListToolsRequestSchema, including 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 (registration)Switch case in the CallToolRequestSchema handler that routes calls to the specific superstructure_search handler function.
case 'superstructure_search': return await this.handleSuperstructureSearch(args);