MOLECULAR TOPOLOGY .14. MOLORD ALGORITHM AND REAL NUMBER SUBGRAPH INVARIANTS

Authors
DIUDEA MV HORVATH D BONCHEV D
Citation
Mv. Diudea et al., MOLECULAR TOPOLOGY .14. MOLORD ALGORITHM AND REAL NUMBER SUBGRAPH INVARIANTS, Croatica chemica acta, 68(1), 1995, pp. 131-148
Citations number
25
Categorie Soggetti
Chemistry
Journal title
Croatica chemica acta → ACNP
ISSN journal
00111643
Volume
68
Issue
1
Year of publication
1995
Pages
131 - 148
Database
ISI
SICI code
0011-1643(1995)68:1<131:MT.MAA>2.0.ZU;2-T
Abstract
An algorithm, MOLORD, is proposed for defining real number invariants for subgraphs of various sizes in molecular graphs. The algorithm is b ased on iterative line derivatives and accounts for heteroatoms by mea ns of their electronegativities. It can be used in topological equival ence perception as well as to provide local and global descriptors for QSPR or OSAR studies. The algorithm is implemented on a TURBO PASCAL, TOPIND program and examplified on a set of selected graphs.