Graph of atomic orbitals and the molecular structure-descriptors based on it

The graph of atomic orbitals (GAO) is a novel type of molecular graph, re- cently proposed by one of the authors. Various molecular structure-descriptors com- puted for GAO are compared with their analogs computed for ordinary molecular graphs. The quality of these structure-descriptors was tested for correlation with the normal boiling points of alkanes and cycloalkanes. In all the studied cases, the re- sults based on GAO are similar to, and usually slightly better than, those obtained by means of ordinary molecular graps.