Inorganic molecular graph interpretation, modification and conformer generation
Project description
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.
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