Computing cyclic invariants for molecular graphs
نویسندگان
چکیده
Ring structures in molecules belong to the most important substructures for many applications in Computational Chemistry. One typical task is to find an implicit description of the ring structure of a molecule. We present efficient algorithms for cyclic graph invariants that may serve as molecular descriptors to accelerate database searches. Another task is to construct a well-defined set of rings of a molecular graph explicitly. We give a new algorithm for computing the set of relevant cycles of a graph.
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عنوان ژورنال:
- Networks
دوره 70 شماره
صفحات -
تاریخ انتشار 2017