chemistry-agent

Name: chemistry-agent
Author: swaruplab/operon

$npx mdskill add swaruplab/operon/chemistry-agent

Plan synthesis routes and predict chemical properties autonomously.

Designs retrosynthesis routes for target small molecules.
Uses computational chemistry tools and lab automation hardware.
Selects optimal synthesis conditions based on reaction analysis.
Outputs synthesis plans and property predictions via shell commands.

SKILL.md

.github/skills/chemistry-agentView on GitHub ↗

---
name: chemistry-agent
description: Autonomous chemical synthesis & analysis
keywords:
  - chemistry
  - synthesis
  - molecules
  - reaction
  - lab-automation
measurable_outcome: Successfully plans valid synthesis routes for 90% of target small molecules.
license: MIT
metadata:
  author: Biomedical OS Team
  version: "1.0.0"
compatibility:
  - system: Python 3.10+
allowed-tools:
  - run_shell_command
  - read_file
  - write_file
---

# Chemistry Agent

The Chemistry Agent is a specialized module for autonomous chemical reasoning, synthesis planning, and property prediction. It integrates with computational chemistry tools and potentially lab automation hardware.

## When to Use This Skill

*   When you need to design a synthesis route for a molecule.
*   When predicting chemical properties (solubility, toxicity).
*   When analyzing reaction mechanisms.

## Core Capabilities

1.  **Retrosynthesis**: Planning backward from target to starting materials.
2.  **Property Prediction**: Estimating physicochemical properties.
3.  **Reaction Optimization**: Suggesting optimal conditions.

## Example Usage

**User**: "Plan a synthesis route for Aspirin."

**Agent Action**:
```bash
python3 src/chemistry/main.py --target "Aspirin" --task "retrosynthesis"
```

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