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.

molSimplify is written in Python using the Open Babel Toolkit. The graphical user interface is written in PyQt5. We currently recommend installation via the Conda package management system. Specific instructions are provided at the Kulik group website. Additional installation options, including instructions for building the dependencies from source are provide in the user guide.

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},
}