Chemoinformatics toolkit with support for inorganic molecules
copied from cf-staging / scine-molassemblerMolassembler is a C++ library that aims to facilitate conversions between Cartesian and graph representations of molecules. It provides the necessary functionality to represent a molecule as a graph, modify it in graph space, and generate new coordinates from graphs. It can capture the absolute configuration of inorganic molecules with multidentate and haptic ligands from Cartesian coordinates and enumerate non-superposable stereopermutations at non-terminal atoms and non-isotropic bonds at arbitrary local shapes ranging up to the icosahedron and cuboctahedron.
