There are several ways that BespokeFit and its dependencies can be installed, including using the conda package manager.

Using conda

The recommended way to install openff-bespokefit is via the conda package manager:

conda install -c conda-forge openff-bespokefit

Optional dependencies


Psi4 is an open source quantum chemistry package that enables BespokeFit to generate bespoke QC data, and is recommended to be installed unless you intend to train against data generated using a surrogate such as ANI:

conda install -c conda-forge -c defaults -c psi4 psi4

OpenEye toolkits

If you have access to the OpenEye toolkits (namely oechem, oequacpac and oeomega) we recommend installing these also as these can speed up certain operations significantly.

conda install -c openeye openeye-toolkits

From source

To install openff-bespokefit from source begin by cloning the repository from github,

git clone
cd openff-bespokefit

create a custom conda environment which contains the required dependencies and activate it,

conda env create --name openff-bespokefit --file devtools/conda-envs/test-env.yaml
conda activate openff-bespokefit

and finally install the package itself:

python develop