Novel canonical coding method for representation of three-dimensional structures

Authors
Satoh, H Koshino, H Funatsu, K Nakata, T
Citation
H. Satoh et al., Novel canonical coding method for representation of three-dimensional structures, J CHEM INF, 40(3), 2000, pp. 622-630
Citations number
12
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
40
Issue
3
Year of publication
2000
Pages
622 - 630
Database
ISI
SICI code
0095-2338(200005/06)40:3<622:NCCMFR>2.0.ZU;2-3
Abstract
A new canonical coding method for representation of three-dimensional struc tures, CAST (CAnonical representation of STereochemistry), is described. CA ST canonically codes stereochemistry around an atom in a molecule. The same CAST notations are given for atoms of molecules in the same conformation. The CAST code is based on the dihedral angles of four atoms that are unique ly defined by a molecular tree structure, CAST has successfully represented similarities and differences between several conformers.