Novel Canonical Coding Method for Representation of Three-Dimensional Structures
Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata · Journal of Chemical Information and Computer Sciences · 2000
A new canonical coding method for representation of three-dimensional structures, CAST (CAnonical representation of STereochemistry), is described. CAST 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 uniquely defined by a molecular tree structure. CAST has successfully represented similarities and differences between several conformers.