chemcrow 0.2.0

Accurate solution of reasoning-intensive chemical tasks, poweredby LLMs.

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.

👩‍💻 Installation

conda create -n chemcrow python=3.8
conda activate chemcrow
pip install -e .

🔥 Usage

First set up your API keys in your environment.

export OPENAI_API_KEY=your-openai-api-key
export SERP_API_KEY=your-serpapi-api-key

In a Python session:

from chemcrow.agents import ChemTools, ChemCrow

chemtools = ChemTools()
chem_model = ChemCrow(
    chemtools.all_tools,
    model="gpt-4",
    temp=0.1,
)


# Define your task
task = (
    "Find 3 structural analogs of caffeine "
    "and describe what functional groups they have in common."
)

chem_model.run(task)