Metadata-Version: 2.1
Name: epic_mace
Version: 0.2
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+
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](http://anaconda.org/rdkit/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.
        
Keywords: 3D embedding geometry complex
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
