| 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"