name: chematagent-drug-discovery description: Chemical Lab Agent keywords:

• chemistry
• drug-discovery
• tools
• synthesis
• property-prediction measurable_outcome: Plan a synthesis route and predict ADMET properties for a candidate molecule with >80% validity. license: MIT metadata: author: CheMatAgent Team version: "1.0.0" compatibility:
• system: Python 3.9+ allowed-tools:
• run_shell_command
• read_file

CheMatAgent

A two-tiered agent system with access to 137 Python-wrapped chemical tools for drug discovery and materials science.

When to Use

• Molecule Design: Generating novel structures with specific properties.
• Property Prediction: Estimating solubility, toxicity, and bioactivity.
• Synthesis Planning: Designing retro-synthetic routes.

Core Capabilities

1. Tool Orchestration: Manages a library of 137 chemical tools.
2. Multi-Scale Modeling: Bridges quantum mechanics and molecular dynamics.
3. Lab Automation: Generates instructions for robotic synthesis platforms.

Workflow

1. Goal: Define target property (e.g., "LogP < 5").
2. Design: Generate candidates.
3. Filter: Use property prediction tools.
4. Plan: Output synthesis recipe.

Example Usage

User: "Design a molecule similar to Aspirin but with higher solubility."

Agent Action:

python -m chematagent.design --scaffold "Aspirin" --objective "maximize solubility"