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Python library and command-line tool for generation of 3D coordinates for complexes of d-/f-elements

Project description

MACE: MetAl Complexes Embedding

Python library (beta-version) and command-line tool (under development) for generation of 3D coordinates for complexes of d-/f-elements.

For more details including usage examples see the GitHub page.


Create new conda environment with RDKit 2020.03.1 or later:

> conda create -n mace
> conda activate mace
> conda install -c rdkit rdkit=2020.09.1

Next, install epic-mace package using pip:

> conda install pip
> pip install epic-mace


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