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David Koes edited MolSig_is_an_algorithm_written__.tex
about 8 years ago
Commit id: afd87fb53d3622fa409cef631162f6ae8234cbca
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MolSig
is an algorithm written in C that \cite{Carbonell_2013} computes molecular graph descriptors
regarding the stereochemistry of the compound structure, based on signature molecular descriptor \cite{Carbonell_2013}. Two types of descriptors can be generated by this algorithm, one which is compliant with the Cahn-Ingold-Prelog priority rules, and the other one is based on definition of a directed acyclic graph that
is augmented to a chiral molecular graph. include stereochemistry information.