Computing cyclic invariants for molecular graphs

Ring structures in molecules belong to the most impor-tant substructures for many applications in Computa-tional Chemistry. One typical task is to find an implicitdescription of the ring structure of a molecule. Wepresent efficient algorithms for cyclic graph invariantsthat may serve as molecular descriptors to acceleratedatabase searches. Another task is to construct a well-defined set of rings of a molecular graph explicitly. Wegive a new algorithm for computing the set ofrele-vant cyclesof a graph.     «

Ring structures in molecules belong to the most impor-tant substructures for many applications in Computa-tional Chemistry. One typical task is to find an implicitdescription of the ring structure of a molecule. Wepresent efficient algorithms for cyclic graph invariantsthat may serve as molecular descriptors to acceleratedatabase searches. Another task is to construct a well-defined set of rings of a molecular graph explicitly. Wegive a new algorithm for computing the set ofrele-vant cyclesof a gra...     »