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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, paper-qa, as well as some relevant databases in chemistry, like Pubchem and chem-space.

pip install chemcrow

First set up your API keys in your environment.

export OPENAI_API_KEY=your-openai-api-key

You can optionally use Serp API:

export SERP_API_KEY=your-serpapi-api-key

In a Python session:

from chemcrow.agents import ChemCrow

chem_model = ChemCrow(model="gpt-4-0613", temp=0.1, verbose=True)
chem_model.run("What is the molecular weight of tylenol?")

This package does not contain all the tools described in the ChemCrow paper because of API usage restrictions and dual-use concern. Over time we will move more tools to this repo (and we will accept PRs).

Bran, Andres M., et al. "ChemCrow: Augmenting large-language models with chemistry tools." arXiv preprint arXiv:2304.05376 (2023).

@article{bran2023chemcrow,
      title={ChemCrow: Augmenting large-language models with chemistry tools}, 
      author={Andres M Bran and Sam Cox and Oliver Schilter and Carlo Baldassari and Andrew D White and Philippe Schwaller},
      year={2023},
      eprint={2304.05376},
      archivePrefix={arXiv},
      primaryClass={physics.chem-ph},
      publisher={arXiv}
}