Inhaltszusammenfassung

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 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 rele- van...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 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 rele- vant cycles of a graph.» weiterlesen» einklappen

Autoren

Klassifikation

DFG Fachgebiet:
Mathematik

DDC Sachgruppe:
Mathematik