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Open source package for accurate solution of reasoning-intensive chemical tasks

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Type
Open Source
Company
ur-whitelab
Visit Website GitHub (40 stars)

About GitHub

ChemCrow is an open source package for the accurate solution of reasoning-intensive chemical tasks. Built with Langchain, it uses a collection of chemical tools including RDKit for chemical informatics, paper-qa for literature search, and integrates with databases like Pubchem and chem-space. The package is based on the research paper 'ChemCrow: Augmenting large-language models with chemistry tools' (arXiv:2304.05376). Note that this repository does not contain all tools described in the paper due to API usage restrictions, and results may differ from the paper. ChemCrow supports self-hosting for retrosynthetic planning and reaction product prediction via Docker. It is licensed under MIT and available on HuggingFace.

Key Features

Open source package for reasoning-intensive chemical tasks
Built with Langchain for modular agent design
Integrates RDKit for chemical informatics
Access to Pubchem and chem-space databases
Includes paper-qa for chemical literature search
Supports self-hosting of retrosynthetic planning and reaction prediction via Docker
Uses OpenAI GPT-4 models (requires API key)
Available on HuggingFace for trial
MIT license

Pros & Cons

Pros
  • Accurate solution of reasoning-intensive chemical tasks
  • Modular and extensible via Langchain
  • Integrates multiple chemical databases and tools in one package
  • Open source with permissive MIT license
  • Supports self-hosting for critical tools to reduce external API dependency
  • Free to use (requires own OpenAI API key)
Cons
  • Does not include all tools from the ChemCrow paper due to API restrictions, limiting reproducibility
  • Requires valid OpenAI API key for core functionality
  • Default retrosynthesis and reaction prediction rely on external RXN4Chem API (can be slow)
  • Self-hosting requires Docker and GPU, adding setup complexity

Best For

Molecular weight calculationsRetrosynthetic planningReaction product predictionChemical literature search and QAGeneral chemical reasoning and problem-solving

FAQ

What is ChemCrow?
ChemCrow is an open source package for the accurate solution of reasoning-intensive chemical tasks, built with Langchain and using tools like RDKit, paper-qa, Pubchem, and chem-space.
How do I install ChemCrow?
You can install ChemCrow via pip: pip install chemcrow
How do I set up API keys?
Set the OPENAI_API_KEY environment variable. Optionally, set SERP_API_KEY for web search.
Does this repository include all tools from the ChemCrow paper?
No, this package does not contain all the tools described in the ChemCrow paper because of API usage restrictions, so results may differ from the paper.
Can I self-host some of the tools?
Yes, you can self-host retrosynthetic planning and reaction product prediction by running provided Docker images, then using the local_rxn=True parameter when initializing ChemCrow.