Installation

Prerequisites

Before installing the software, ensure that the following prerequisites are met:

Python 3.8 or newer is installed. We recommend using the latest version of Python.
It is recommended to use a virtual environment to isolate your project dependencies.

You can install ChemBench directly from PyPI using pip:

pip install chem-bench

If you prefer, or for development version you can also clone the repository from GitHub and install it manually.

For efficient and faster version of our repository clone, as following:

git clone --depth 1 https://github.com/lamalab-org/chem-bench.git

This will create a local copy of the repository with only the most recent commit.

To install ChemBench in development mode, navigate to the repository directory and use pip:

cd chem-bench
pip install -e .