RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases

Link:
Autor/in:
Erscheinungsjahr:
2017
Medientyp:
Text
Schlagworte:
  • Cycle basis
  • Algorithms
  • Minimum cycle
  • Quantitative Structure-Activity Relationship
  • Drug Discovery
  • Pharmaceutical Preparations
  • Cycle basis
  • Algorithms
  • Minimum cycle
  • Quantitative Structure-Activity Relationship
  • Drug Discovery
  • Pharmaceutical Preparations
Beschreibung:
  • Many cheminformatics applications like aromaticity detection, SMARTS matching, or the calculation of atomic coordinates require a chemically meaningful perception of the molecular ring topology. The unique ring families (URFs) were recently introduced as a unique, polynomial, and chemically meaningful description of the ring topology. Here we present the first open-source implementation of the URF concept for ring perception. The C library RingDecomposerLib is easy to use, portable, well-documented, and thoroughly tested. Aside from the URFs, other related ring topology descriptions like the relevant cycles (RCs), relevant cycle prototypes (RCPs), and a smallest set of smallest rings (SSSR) can be calculated. We demonstrate the runtime efficiency of the RingDecomposerLib with computing time benchmarks for the complete PubChem Compound Database and thereby show the applicability in large-scale and interactive applications.
Lizenz:
  • info:eu-repo/semantics/closedAccess
Quellsystem:
Forschungsinformationssystem der UHH

Interne Metadaten
Quelldatensatz
oai:www.edit.fis.uni-hamburg.de:publications/a31d31fc-d2d2-4caa-88ea-db8b62bfded8