Installation

Latest Release

You can install lomap using conda (or mamba). Note the package name is lomap2:

conda install -c conda-forge lomap2

Development Version

Alternatively, you can install the development version of lomap directly from the main branch of this repository.

First install the package dependencies using conda (or mamba) in a virtual environment with:

conda env create -f environment.yaml
conda activate lomap-env

Then install lomap locally with:

pip install -e .

Optional Dependencies

lomap has optional software dependencies which can be installed to extend the package’s capabilities:

gufe

The lomap package has optional bindings for the gufe package. These bindings allow the atom mapping, network planning and edge scoring functionality in lomap to be used seemlessly with other components of the Open Free Energy ecosystem.

This package can be installed via conda:

conda install -c conda-forge gufe

Please see the gufe bindings api documentation for more information on how to use them.

pygraphviz

The GraphGen class can optionally plot the network graph using its draw() method. To do this, you will need to install pygraphviz.

This can be done using conda:

conda install -c conda-forge pygraphviz

or using pip:

python -m pip install pygraphviz