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.
This package does not contain all the tools described in the ChemCrow paper because of API usage restrictions and dual-use concern. This will not give the same results as that paper.
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?")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}
}