epic-mace requires Python 3.7 and the 2020.09 version of RDKit for a correct functioning!

Earlier versions do not support dative bonds, and in later versions there are significant changes in the embedding and symmetry processing algorithms which are not well compatible with the epic-mace’s underlying algorithms. This noticeably increases number of errors for both stereomer search and 3D embedding.


We highly recommend to install MACE via the conda package management system (download, install), since it’s the easiest way to get RDKit 2020.09. The following commands will create a new conda environment with Python 3.7, RDKit 2020.09, and the latest version of epic-mace:

> conda create -n mace -c rdkit python=3.7 rdkit=2020.09
> conda install -n mace -c grimgenius epic-mace

Do not forget to activate the environment before using epic-mace:

> conda activate mace


epic-mace can be installed via pip:

> pip install rdkit
> pip install epic-mace

However, we strongly recommend installation via conda, since the earliest available RDKit version on PyPI is 2022.03 which does not ensure the stable operation of the epic-mace package. Though it is enough for demonstrational purposes or automatic documentation generation.

In extreme cases, one can install epic-mace via pip to the conda environment with preinstalled RDKit 2020.09:

> conda create -n mace -c rdkit python=3.7 rdkit=2020.09.1
> conda activate mace
> pip install epic-mace


Please note, that PyPI epic-mace package does not contain rdkit in the requirements list to avoid possible conflicts between conda and pip RDKit installations. Therefore, RDKit must be installed beforehand.