assess_drug_likeness
Evaluate chemical compounds for drug-likeness using Lipinski Rule of Five, Veber rules, and PAINS filters to identify promising candidates for pharmaceutical development.
Instructions
Assess drug-likeness using Lipinski Rule of Five, Veber rules, and PAINS filters
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cid | No | PubChem Compound ID (CID) | |
| smiles | No | SMILES string (alternative to CID) |
Implementation Reference
- src/index.ts:1113-1115 (handler)The handler function that executes the logic for the 'assess_drug_likeness' tool. Currently implemented as a placeholder returning a 'not yet implemented' message.private async handleAssessDrugLikeness(args: any) { return { content: [{ type: 'text', text: JSON.stringify({ message: 'Drug-likeness assessment not yet implemented', args }, null, 2) }] }; }
- src/index.ts:539-550 (registration)Registration of the 'assess_drug_likeness' tool in the list of available tools, including name, description, and input schema.{ name: 'assess_drug_likeness', description: 'Assess drug-likeness using Lipinski Rule of Five, Veber rules, and PAINS filters', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, smiles: { type: 'string', description: 'SMILES string (alternative to CID)' }, }, required: [], }, },
- src/index.ts:772-773 (handler)Dispatch case in the tool call handler that routes 'assess_drug_likeness' calls to the specific handler method.case 'assess_drug_likeness': return await this.handleAssessDrugLikeness(args);
- src/index.ts:542-549 (schema)Input schema definition for the 'assess_drug_likeness' tool, specifying optional cid or smiles parameters.inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, smiles: { type: 'string', description: 'SMILES string (alternative to CID)' }, }, required: [], },