scine-molassembler 3.0.1

Inorganic molecular graph interpretation, modification and conformer generation

Molassembler library

Overview

Molassembler is a C++ library that aims to facilitate crossings 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 coordinates from graphs. It can capture the absolute configuration of multidentate and haptic inorganic molecules from positional data and generate non-superposable stereopermutations as output.