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Chemcrow drug discovery

Skill FridrichMethod/awesome-skills/skills/chemcrow-drug-discovery

An LLM chemistry agent with expert-designed tools for organic synthesis, drug discovery, and materials design.From its SKILL.md

Install
npx -y skills add FridrichMethod/awesome-skills --skill chemcrow-drug-discovery

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

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SKILL.md

2.2 KB, 506 tokens by cl100k_base, as published. Nobody here has run it

<!-- # COPYRIGHT NOTICE # This file is part of the "Universal Biomedical Skills" project. # Copyright (c) 2026 MD BABU MIA, PhD <[email protected]> # All Rights Reserved. # # This code is proprietary and confidential. # Unauthorized copying of this file, via any medium is strictly prohibited. # # Provenance: Authenticated by MD BABU MIA -->

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.
<!-- AUTHOR_SIGNATURE: 9a7f3c2e-MD-BABU-MIA-2026-MSSM-SECURE -->

What ships with it: 2 files

26.0 KB alongside SKILL.md, 1 of them executable

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