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 and command-line tool for generation of 3D coordinates for complexes of d-/f-elements.
Installation
Create new conda environment with RDKit 2020.03.1 or later:
> conda create -n mace
> conda install -c rdkit rdkit=2020.09.1
Next activate the environment install mace package using pip:
> conda activate mace
> pip install mace=0.2
Enjoy!
Usage
See the tests/demo.py for the representative examples. Command-line interface is under development.
Project details
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