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DERIVING FIXED BOND INFORMATION

  • US 20080183400A1
  • Filed: 11/13/2007
  • Published: 07/31/2008
  • Est. Priority Date: 02/18/1999
  • Status: Active Grant
First Claim
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1. A computer-implemented method for use in deriving fixed bond information, comprising:

  • analyzing a delocalized representation of a chemical structure;

    identifying, based on valence information, a plurality of fixed bond representation candidates for at least a portion of the chemical structure;

    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.

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