Patent ID: 7295931
Filing Date: 2007-11-13
Classification: G16C

Abstract:
1. A computer-implemented method for use in deriving fixed bond information, comprising: analyzing a delocalized representation of a chemical structure, wherein at least a portion of the delocalized structure representation describes a polycyclic ring system; identifying, based on valence information, a plurality of fixed bond representation candidates for at least a portion of the chemical structure, wherein the identifying includes tracing a path through the structure, assigning bond orders and atomic charges or radicals as the path is traced, and, when an unacceptable state is detected, backtracking the path to the last assignment that was made; evaluating at least a subset of the fixed bond representation candidates; selecting from among the plurality of fixed bond representation candidates one or more candidates based on the evaluation; producing fixed bond information based on the selection; and outputting the produced fixed bond information to an output device.