Molassembler: Molecular graph construction, modification and conformer generation for inorganic and organic molecules
Jan-Grimo Sobez,
Markus Reiher
Abstract:We present the graph-based molecule software Molassembler for building organic and inorganic molecules. Molassembler provides algorithms for the construction of molecules built from any set of elements from the periodic table. In particular, poly-nuclear transition metal complexes and clusters can be considered. Structural information is encoded as a graph. Stereocenter configurations are interpretable from Cartesian coordinates into an abstract index of permutation for an extensible set of polyhedral shapes. … Show more
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