chemcrow-drug-discovery

Core Capabilities

1. Synthesis Planning: Uses tools like RXN4Chemistry or local retrosynthesis models to plan routes.
2. Molecule Manipulation: Add/remove functional groups, generate SMILES (RDKit).
3. Safety Assessment: Checks reagents against safety databases (PubChem, GHS).
4. Web Search: Google/Patent search for chemical literature.

Tools (Expanded List - v2.0)

• RDKit: Cheminformatics (MolToSmiles, SmilesToMol, descriptors).
• PubChem: Search for properties and safety data.
• LiteratureSearch: Search arXiv, patents.
• Synthesis: IBM RXN, OPLS.
• Name2SMILES: Convert chemical names to structures.

Example Usage

User: "Plan a synthesis for a derivative of Aspirin that might have better solubility."

Agent Action:

1. Retrieves Aspirin structure (SMILES).
2. Modifies structure (e.g., adds a polar group) using RDKit.
3. Checks solubility prediction.
4. Plans synthesis route for the new molecule.
5. Checks safety of reagents.