Metadata-Version: 2.1
Name: epic-mace
Version: 0.3.4
Summary: Python library and command-line tool for generation of 3D coordinates for complexes of d-/f-elements
Home-page: http://github.com/EPiCs-group/mace
Author: Ivan Yu. Chernyshov
Author-email: ivan.chernyshoff@gmail.com
License: GPLv3+
Keywords: 3D embedding geometry complex
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.7
Description-Content-Type: text/markdown

# 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](https://github.com/EPiCs-group/mace).


## Installation

Create new conda environment with [RDKit](http://anaconda.org/rdkit/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](https://pypi.org/project/epic-mace) package using pip:

```
> conda install pip
> pip install epic-mace
```

Enjoy!



