Draw-ahead feature for chemical structure drawing applications
First Claim
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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0 Petitions
Accused Products
Abstract
Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure. Aspects of the present disclosure may include receiving an input corresponding to an amendment to a portion of an in-progress chemical structure, and identifying, based at least in part upon the amended in-progress chemical structure, one or more molecular scaffolds from a set of candidate molecular scaffolds. Each molecular scaffold may be configured to, upon one or both of (i) appending to the amended portion of the in-progress chemical structure and (ii) replacing or partially replacing the amended portion of the in-progress chemical structure, provide a resulting chemical structure or chemical structure fragment that has been previously rendered. The one or more molecular scaffolds may be provided for presentation on the graphical display as option(s) for selection by a user in creating the graphical representation of the chemical structure.
96 Citations
33 Claims
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1. An apparatus for creating a graphical representation of a chemical structure using a draw-ahead feature, the apparatus comprising:
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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. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24)
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25. A non-transitory computer readable medium having instructions stored thereon that, when executed, cause a processor to:
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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 amended portion of the in-progress chemical structure with the selected molecular scaffold, thereby updating the representation of the in-progress chemical structure. - View Dependent Claims (26)
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27. A method of creating a graphical representation of a chemical structure using a draw-ahead feature, the method comprising:
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providing a representation of at least a portion of an in-progress chemical structure for presentation on a graphical display; receiving an input corresponding to an amendment to the portion of the in-progress chemical structure; identifying, by a processor of a computing device, a review portion of the amended in-progress chemical structure for comparison with a collection of stored molecular scaffolds; identifying, by a processor of a computing device, 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; providing 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; receiving an indication of user selection of a selected molecular scaffold of the one or more identified candidate molecular scaffolds provided; and appending the selected molecular scaffold to the review portion of the in-progress chemical structure or replace or partially replacing the review portion of the in-progress chemical structure with the selected molecular scaffold, thereby updating the representation of the in-progress chemical structure. - View Dependent Claims (28, 29, 30)
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31. An apparatus for creating a graphical representation of a chemical structure using a draw-ahead feature, the apparatus comprising:
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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; determine a point of amendment to the portion of the in-progress chemical structure; identify a set of common chemical structure fragments corresponding to frequently occurring sub-structures of the molecular scaffolds in the collection of molecular scaffolds; identify represented chemical structure fragments corresponding to chemical structure fragments from the set of common chemical structure fragments that are represented in 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, wherein the review portion comprises at least a portion of the represented chemical structure fragments based at least in part on their proximity to the point of amendment; 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; 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. - View Dependent Claims (32)
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33. An apparatus for creating a graphical representation of a chemical structure using a draw-ahead feature, the apparatus comprising:
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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, iteratively; creating a modified review portion wherein the modified review portion is the review portion with one or more additional elements added and/or removed; identifying one or more partially matching molecular scaffolds from the collection of molecular scaffolds by determining that the modified review portion is be a sub-structure of the partially matching molecular scaffold; and for each partially 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 partially matching molecular scaffold distinct from the modified 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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Specification