engleski

Geometry versus Topology: Overlapping Spheres Model Corrected for Angles

All geometrical information is missing in topological, i.e. graph theoretical description of connectivity in molecules. However, a part of molecular geometry could be recovered if some graph drawing algorithm is onvoked. The aim of the present paper is to improve the Overlapping Spheres (OS) model by angles considerations. Two algorithms within this so called Overlapping Spheres with Angles (OSAN) model were developed and their self-consistency tested.

molecular geometry; molecular topology; overlapping spheres model corrected for angles

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