molSimplify is an open source toolkit for the automated, first-principles screening and discovery of new inorganic molecules and intermolecular complexes. molSimplify is developed by the Kulik Group in the Department of Chemical Engineering at MIT. The software can generate a variety of coordination complexes of metals coordinated by ligands in a mono- or multi-dentate fashion. The code can build a coordination complex directly from a central atom or functionalize a more complex structure (e.g. a porphyrin or other metal-ligand complex) by including additional ligands or replacing existing ones. molSimplify also generates inter-molecular complexes for evaluating binding interactions and generating candidate reactants and intermediates for catalyst reaction mechanism screening.

This repo is forked from hjkgrp/molSimplify and has been adapted to python 3 (Have tested in python 3.6 and python 3.7) The data path setting would be triggered at first time running.

* openbabel
* numpy
* scipy
* pyyaml
* scikit-learn
* tensorflow (optional)
* keras (optional)

    $ git clone https://github.com/HelloJocelynLu/molSimplify.git
    $ cd molSimplify/
    $ python setup.py install

A set of tutorials covering common use cases is available at the Kulik group webpage.

molSimplify is research software. If you use it for work that results in a publication, please cite the following reference:

@article {molSimplify,
author = {Ioannidis, Efthymios I. and Gani, Terry Z. H. and Kulik, Heather J.},
title = {molSimplify: A toolkit for automating discovery in inorganic chemistry},
journal = {Journal of Computational Chemistry},
volume = {37},
number = {22},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.24437},
doi = {10.1002/jcc.24437},
pages = {2106--2117},
year = {2016},
}