Dec 2, 2016 · We are going to demonstrate how to use this tool to construct geometry files suitable for simulation of some small molecules adsorbed onto a Pd ...

molSimplify is an open source utility that incorporates geometric manipulation routines nec- essary for the generation of transition metal complexes, ...

In this two-part tutorial, we'll show you how to use molSimplify to collect autocorrelation-based descriptors from molecular structures and use those to make ...

In this tutorial, we show how you can use the classes and methods of molSimplify to build your own custom analysis or molecule generation scripts.

Jun 18, 2016 · In our first tutorial, we'll briefly discuss how to use molSimplify to generate simple coordination complexes. Our example today is a cobalt ...

molSimplify is an open source toolkit for the automated, first-principles screening and discovery of new inorganic molecules and intermolecular complexes.

Oct 2, 2017 · In this tutorial, we introduce inline ligand decoration. This feature allows us to add small functional groups to existing ligands while we ...

Feb 27, 2017 · In this tutorial, we show how molSimplify can use an artificial neural network (ANN) and geometry-free descriptors to predict metal--liagnd ...