chemcrow-drug-discovery

ChemCrow Lite: Drug Discovery Tools

Overview

This skill provides a lightweight implementation of the ChemCrow agent concept. It exposes a set of tools for chemical analysis, safety checks, and property calculation. It is designed to work with rdkit if available, but gracefully degrades to a "Mock Mode" for demonstration purposes if libraries are missing.

Features

• Molecular Weight Calculator: Uses rdkit.Chem.Descriptors (or estimates in mock mode).
• Safety Checker: Heuristic detection of common structural alerts (Nitro groups, Heavy metals).
• Validity Checker: Verifies SMILES string format.
• Extensible Tool Interface: Designed to be easily wrapped by an LLM (LangChain/AutoGPT).

Usage

Prerequisites

For full functionality:

pip install rdkit

Running the Agent

1. Demo Mode (Runs through test cases):

python chem_tools.py

2. CLI Mode:

# Calculate Molecular Weight
python chem_tools.py MolWeight "CC(=O)Nc1ccc(O)cc1"

# Check Safety
python chem_tools.py Safety "Cc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O"

Integration

To use this with an LLM:

1. Import ChemCrowAgent.
2. Expose agent.tools to your LLM's function calling capabilities.
3. The LLM can then request "MolWeight" for a generated molecule to verify its properties.