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 links

Key dates

PyPI data
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  • Released:
Newer release available (0.5.0)

1 maintainer

PyPI data
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Avatar for IvanChernyshov from gravatar.com IvanChernyshov

Credits

Author: Ivan Yu. Chernyshov

License

GNU General Public License v3 or later (GPLv3+) (GPLv3+)

Requires

Python >=3.6

Tags

3D embedding geometry complex

Classifiers

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