OpenFF Fragmenter documentation

openff-fragmenter

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 do not have Conda installed, see the OpenFF installation guide.

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