STATISTICAL-ANALYSIS OF ATOM TOPOLOGICAL NEIGHBORHOODS AND MULTIVARIATE REPRESENTATIONS OF A LARGE CHEMICAL FILE

Statistical results on a large file are presented for a set of topolog ical parameters. The distribution of skeleton atom neighborhoods is an alyzed; it suggests a partition on atoms and contributes to the study of generic aspects of concentric substructures. The bivariate distribu tion (layer depth/number of atoms) extends the study to any depth. The multivariate distributions, (number of R-extremal atoms)/(number of D -extremal atoms)/(number of centers), and (number of atoms)/(number of bonds)/(number of cycles), are then presented; they show clusters of values and also empty ranges of values.