# Chemcrow Drug Discovery

> An LLM chemistry agent with expert-designed tools for organic synthesis, drug discovery, and materials design.

- Skill: `fridrichmethod/chemcrow-drug-discovery` (Agent Skill, multi-file: 3 files)
- Install (CLI): `npx skillmds@latest add fridrichmethod/chemcrow-drug-discovery`
- Raw SKILL.md: https://api.skillmd.com/api/skills/fridrichmethod/chemcrow-drug-discovery/raw
- Safety review: pending
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Product & Planning
- Author: FridrichMethod (https://skillmd.com/u/fridrichmethod)
- Updated: 2026-09-17
- Page: https://skillmd.com/skills/fridrichmethod/chemcrow-drug-discovery

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# ChemCrow

ChemCrow is an open-source package for the accurate integration of Large Language Models (LLMs) with chemistry tools. It is designed to autonomously plan and execute chemical syntheses, research materials, and discover new drugs.

## When to Use This Skill

*   **Synthesis Planning**: "How do I synthesize Ibuprofen?"
*   **Property Prediction**: "What is the logP of this molecule?"
*   **Safety Checks**: "Is this reaction explosive?"
*   **Literature Search**: "Find patents related to this substructure."

## Core Capabilities

1.  **Synthesis Planning**: Uses tools like RXN4Chemistry or local retrosynthesis models to plan routes.
2.  **Molecule Manipulation**: Add/remove functional groups, generate SMILES (RDKit).
3.  **Safety Assessment**: Checks reagents against safety databases (PubChem, GHS).
4.  **Web Search**: Google/Patent search for chemical literature.

## Tools (Expanded List - v2.0)

*   **RDKit**: Cheminformatics (MolToSmiles, SmilesToMol, descriptors).
*   **PubChem**: Search for properties and safety data.
*   **LiteratureSearch**: Search arXiv, patents.
*   **Synthesis**: IBM RXN, OPLS.
*   **Name2SMILES**: Convert chemical names to structures.

## Example Usage

**User**: "Plan a synthesis for a derivative of Aspirin that might have better solubility."

**Agent Action**:
1.  Retrieves Aspirin structure (SMILES).
2.  Modifies structure (e.g., adds a polar group) using RDKit.
3.  Checks solubility prediction.
4.  Plans synthesis route for the new molecule.
5.  Checks safety of reagents.

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