Installation

User Setup

Kartograf is packaged with OpenFE and can be directly imported from there with:

from openfe.setup.atom_mapping import kartograf

Alternatively, you can install Kartograf also as a standalone package via pip or conda:

conda install -c conda-forge kartograf

Developer Setup

For Developers, we recommend to setup a Kartograf environment like in the following example, allowing modification of the code live in the package:

git clone https://github.com/OpenFreeEnergy/kartograf.git

cd kartograf
mamba env create -f environment.yml

mamba activate kartograf
python -m pip install -e .

Happy coding! :)