molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry

We provide an overview of core molSimplify code functionality and recent updates that enhance its capabilities for automated molecular and materials modeling. We describe the mol3D and atom3D classes, which store atomic and bonding information for a wide range of functions, including reading, modifying, and characterizing molecular geometries from common file formats. Enhancements to decoration and substructure addition functions enable the systematic derivatization of template molecules. We...