WEININGER D; WEININGER A; WEININGER JL

DAYLIGHT CHEM INFORMAT SYST IRVINE CA 92714

The chemical notation language SMILES is designed for the conversion of an arbitrarily chosen description of chemical structure to one unique notation. This is accomplished in a two-stage algorithm, CANGEN. The first stage involves CANonicalization of structure, whereby the molecule is treated as a graph with nodes (atoms) and edges (bonds). Each atom is canonically ordered and labeled. In the second stage, starting with the lowest labeled atom, a molecular graph is GENerated, which is the unique SMILES structure.

Catagories INFORMATION SCIENCE & LIBRARY SCIENCE; COMPUTER APPLICATIONS, CHEMISTRY & ENGINEERING; COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS; CHEMISTRY; COMPUTER SCIENCE, INFORMATION SYSTEMS

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,29(#2),1989,97-101