Conference paper

Molecular Topology. 14. Molord Algorithm and Real Number Subgraph Invariants

Mircea V. Diudea ; Department of Chemistry, »Babes-Boiyai« University, Cluj, Romania
Dragos Horvath ; Department of Chemistry, »Babes-Boiyai« University, Cluj, Romania
Danail Bonchev ; Higher School of Chemical Technology, 8010 Burgas, Bulgaria

Abstract

An algorithm, MOLORD, is proposed for defining real number invariants
for subgraphs of various sizes in molecular graphs. The algorithm is
based on iterative line derivati ves and accounts for heteroatoms by means of their electronegativities. It can be used in topological equivalence perception as well as to provide local and global descriptors for QSPR or QSAR studies. The algorithm is implemented on a TURBO PASCAL, TOPIND program and examplified on a set of selected graphs.

Keywords

Hrčak ID:

176551

URI

https://hrcak.srce.hr/176551

Publication date:

1.2.1995.

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