By 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
- Tool Orchestration: Manages a library of 137 chemical tools.
- Multi-Scale Modeling: Bridges quantum mechanics and molecular dynamics.
- Lab Automation: Generates instructions for robotic synthesis platforms.
Workflow
- Goal: Define target property (e.g., "LogP < 5").
- Design: Generate candidates.
- Filter: Use property prediction tools.
- 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"