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Draw-ahead feature for chemical structure drawing applications

  • US 9,535,583 B2
  • Filed: 12/13/2012
  • Issued: 01/03/2017
  • Est. Priority Date: 12/13/2012
  • Status: Active Grant
First Claim
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1. An apparatus for creating a graphical representation of a chemical structure using a draw-ahead feature, the apparatus comprising:

  • a memory for storing a set of instructions; and

    a processor for executing the set of instructions, wherein the instructions, when executed, cause the processor to;

    provide a representation of at least a portion of an in-progress chemical structure for presentation on a graphical display;

    receive an input corresponding to an amendment to the portion of the in-progress chemical structure;

    identify a review portion of the amended in-progress chemical structure for comparison with a collection of stored molecular scaffolds;

    identify, by comparing the review portion to the collection of stored molecular scaffolds, one or more candidate molecular scaffolds, wherein each molecular scaffold of the one or more identified candidate molecular scaffolds is determined to, upon one or both of (i) appending to the review portion of the in-progress chemical structure and (ii) replacing or partially replacing the review portion of the in-progress chemical structure, provide at least a portion of a molecular scaffold from the collection of molecular scaffolds, wherein identifying the one or more candidate molecular scaffolds comprises;

    identifying one or more matching molecular scaffolds from the collection of molecular scaffolds by determining the review portion to be a sub-structure of each matching molecular scaffold; and

    for each matching molecular scaffold, identifying one or more respective candidate molecular scaffolds, wherein each of the one or more respective candidate molecular scaffolds is a sub-structure of the matching molecular scaffold distinct from the review portion;

    provide the one or more identified candidate molecular scaffolds for presentation on the graphical display as option(s) for selection by a user in creating the graphical representation of the chemical structure,wherein providing the one or more candidate molecular scaffolds for presentation on the graphical display comprises visually rendering at least one of the candidate molecular scaffolds as an extension of the in-progress chemical structure;

    receive an indication of user selection of a selected molecular scaffold of the one or more identified candidate molecular scaffolds provided; and

    append the selected molecular scaffold to the review portion of the in-progress chemical structure or replace or partially replace the review portion of the in-progress chemical structure with the selected molecular scaffold, thereby updating the representation of the in-progress chemical structure.

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