OpenFF Fragmenter documentation

Installation

Installing using conda

The recommended way to install openff-fragmenter is via the conda package manger:

conda install -c conda-forge openff-fragmenter

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

conda install -c openeye openeye-toolkits

Installing from source

To install openff-fragmenter from source begin by cloning the repository from github:

git clone https://github.com/openforcefield/fragmenter.git
cd fragmenter

Create a custom conda environment which contains the required dependencies and activate it:

conda env create --name fragmenter --file devtools/conda-envs/meta.yaml
conda activate fragmenter

Finally, install openff-fragmenter itself:

python setup.py develop