Systems, Methods, and Apparatus for Drawing Chemical Structures Using Touch and Gestures

• US 20130222265A1
• Filed: 02/24/2012
• Published: 08/29/2013
• Est. Priority Date: 02/24/2012
• Status: Active Grant

• Current Assignee: Revvity Signals Software Incorporated
• Original Assignee: PerkinElmer Informatics, Inc. (Revvity, Inc.)
• Inventors: Smith, Robin Young, Flicker, Scott Gregory, Oberlin, Daniel Malcolm, Smellie, Andrew
• Granted Patent: US 9,977,876 B2
• Time in Patent Office: Days
• US Class Current: 345/173
• CPC Class Codes: G06F 3/04883 for inputting data by handwriting, e.g. gesture or text
• CPC Class Codes: G16C 20/80 Data visualisation

Abstract

Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure using one or more gestures performed on an input interface, such as a touch pad or touch screen. For example, the user may assign an atom label to a chemical structure representation by performing a press and tap gesture, change a chemical bond characteristic in the chemical structure representation by performing a tap gesture, and/or lengthen a molecular chain in the chemical structure representation by performing a drag gesture. The user may also rotate the chemical structure representation in the graphical display by performing one or more rotation gestures.

Claims

1. An apparatus for creating a graphical representation of a chemical structure whereby a user may assign an atom label to the chemical structure representation by performing a press and tap gesture, the apparatus comprising:

(a) a touch pad or touch screen configured to receive input from a user;

(b) a memory for storing a code defining a set of instructions; and

(c) a processor for executing the set of instructions,

wherein the code comprises a chemical structure drawing module configured to;

(i) provide a representation of a chemical structure on a graphical display;

(ii) receive a first signal corresponding to a user press gesture delivered upon the touch pad or touch screen at a location corresponding to a selected atom position in the chemical structure representation;

(iii) receive a second signal corresponding to a user tap gesture delivered upon the touch pad or touch screen;

(iv) upon receiving the second signal, provide a contextual menu comprising a plurality of atom labels on the graphical display;

(v) receive a third signal corresponding to a user selection of one of the atom labels; and

(vi) in the graphical display, update the chemical structure representation to include the selected atom label at the selected atom position in the chemical structure representation.

2. The apparatus of claim 1, wherein the apparatus comprises a touch screen and the touch screen comprises the graphical display.

3. The apparatus of claim 1, wherein the contextual menu actively excludes atom labels that would result in a chemically impossible structure if included at the selected atom position in the chemical structure representation.

4. The apparatus of claim 1, wherein a location of the user tap gesture delivered upon the touch pad or touch screen is near the location on the touch pad or touch screen corresponding to the selected atom position in the chemical structure representation.

5-6. -6. (canceled)

7. An apparatus for creating a graphical representation of a chemical structure whereby a user may change a chemical bond characteristic within the chemical structure representation by performing a tap gesture, the apparatus comprising:

(a) a touch pad or touch screen configured to receive input from a user;

(b) a memory for storing a code defining a set of instructions; and

(c) a processor for executing the set of instructions,

wherein the code comprises a chemical structure drawing module configured to;

(i) provide a representation of a chemical structure on a graphical display;

(ii) receive a first signal corresponding to a first user tap gesture delivered upon the touch pad or touch screen at a location corresponding to a selected chemical bond position in the chemical structure representation; and

(iii) upon receiving the first signal, updating a representation of a chemical bond at the selected chemical bond position of the chemical structure representation.

8. The apparatus of claim 7, wherein the chemical structure drawing module is configured to toggle through a contextual selection of bond order representations at the selected chemical bond position upon receiving signals corresponding to repeated user tap gestures.

9. The apparatus of claim 8, wherein the contextual selection of bond order representations actively excludes bond orders that would result in a chemically impossible structure if included at the selected chemical bond position in the chemical structure representation.

10. The apparatus of claim 7, wherein the chemical structure drawing module is further configured to, upon receiving a second signal corresponding to a second user tap gesture delivered upon the touch pad or touch screen at a location corresponding to a selected chemical bond position in the chemical structure representation, update a representation of stereochemistry at the selected chemical bond position.

11. The apparatus of claim 10, wherein the chemical structure drawing module is configured to toggle through a contextual selection of stereochemistry representations at the selected chemical bond position upon receiving signals corresponding to repeated user tap gestures.

12. The apparatus of claim 10, wherein the chemical structure drawing module is configured to distinguish between the first user tap gesture and the second user tap gesture, wherein one gesture is provided by one finger, and the other is provided by two or more fingers.

13. An article of manufacture having computer-readable program portions embodied thereon for creating a graphical representation of a chemical structure whereby a user may change a chemical bond characteristic within the chemical structure representation by performing a tap gesture, the article comprising computer-readable instructions for:

(i) providing a representation of a chemical structure on a graphical display;

(ii) receiving a first signal corresponding to a first user tap gesture delivered upon a touch pad or touch screen at a location corresponding to a selected chemical bond position in the chemical structure representation; and

(iii) upon receiving the first signal, updating a representation of a chemical bond at the selected chemical bond position of the chemical structure representation.

14. (canceled)

15. An apparatus for creating a graphical representation of a chemical structure whereby a user may lengthen a molecular chain of the chemical structure representation by performing a drag gesture, the apparatus comprising:

(a) a touch pad or touch screen configured to receive input from a user;

(b) a memory for storing a code defining a set of instructions; and

(c) a processor for executing the set of instructions,

wherein the code comprises a chemical structure drawing module configured to;

(i) provide a representation of a chemical structure on a graphical display;

(ii) receive a signal corresponding to a user drag gesture delivered upon the touch pad or touch screen at a location corresponding to a selected atom position in the chemical structure representation, wherein the user drag gesture comprises a drag length; and

(iii) upon receiving the signal, update the chemical structure representation by extending a molecular chain from the selected atom position, wherein length of the extended molecular chain corresponds to the drag length.

16-17. -17. (canceled)

18. An apparatus for creating a graphical representation of a chemical structure whereby a user may rotate the chemical structure representation by performing a rotation gesture, the apparatus comprising:

(a) a touch pad or touch screen configured to receive input from a user;

(b) a memory for storing a code defining a set of instructions; and

(c) a processor for executing the set of instructions,

wherein the code comprises a chemical structure drawing module configured to;

(i) provide a representation of a chemical structure on a graphical display;

(ii) receive a signal corresponding to at least one of a first, second, and third user rotation gesture delivered upon the touch pad or touch screen at or near a location corresponding to the chemical structure representation, wherein

(A) the first user rotation gesture comprises a two-handed spin when the user contacts the touch pad or touch screen with a first finger of a first hand and a second finger of a second hand and translates the first finger and the second finger in a common rotational direction around a point between the first and second fingers on the touch pad or touch screen,

(B) the second user rotation gesture comprises an anchored spin when the user contacts the touch pad or touch screen with a first finger at a location corresponding to an atom position in the chemical structure representation, contacts the touch pad or touch screen with a second finger, and translates the second finger on the touch pad or touch screen in an arc around the location corresponding to a selected atom position in the chemical structure representation, and

(C) the third user rotation gesture comprises a two-fingered rotation when the user contacts the touch pad or touch screen with two figures at a location corresponding to the chemical structure and drags the two fingers along the touch pad or touch screen in an arc; and

(iii) upon receiving the signal, update a rotational position of the chemical structure representation.

19. The apparatus of claim 18, wherein the chemical structure drawing module is configured to update the rotational position of the chemical structure representation in response to the first user rotation gesture by rotating the chemical structure about a point corresponding to the point between the first and second fingers on the touch pad or touch screen.

20. The apparatus of claim 18, wherein the chemical structure drawing module is configured to update the rotational position of the chemical structure representation in response to the second user rotation gesture by rotating the chemical structure about the selected atom position.

21. The apparatus of claim 18, wherein the chemical structure drawing module is configured to update the rotational position of the chemical structure representation in response to the third user rotation gesture by rotating the chemical structure about a substantially central point of the chemical structure.

22-23. -23. (canceled)

24. A computer-implemented method of creating a graphical representation of a chemical structure whereby a user may edit a chemical structure representation by performing a pinch-zoom gesture, the computer-implemented method comprising the steps of:

(i) providing a representation of a chemical structure on a graphical display;

(ii) receiving a first signal corresponding to a user multi-finger gesture delivered upon a touch pad or touch screen at a location corresponding to the chemical structure representation; and

(iii) upon receiving the first signal,

(A) providing a working view of the chemical structure representation on the graphical display, wherein the working view is scaled such that individual atoms and/or bonds within the chemical structure representation are independently accessible to fingertips of the user, and

(B) providing a full view of the chemical structure representation in a corner of the graphical display.

25. The method of claim 24, further comprising:

(iv) receiving a second signal corresponding to a user tap gesture delivered upon the touch pad or touch screen at a location in the working view corresponding to an atom or bond in the chemical structure representation; and

(v) after receiving the second signal, updating the chemical structure representation at the location according to a selection from a menu on the graphical display, wherein the menu comprises representations of chemical structure elements.

26. The method of claim 24, wherein the chemical structure representation in the working view is at least partially transparent.

27. The method of claim 24, wherein the multi-finger gesture comprises a pinch-to-zoom gesture.

28. The method of claim 24, wherein the working view is active and the full view is inactive, and wherein a map is superimposed on the full view indicating boundaries of the chemical structure representation currently viewable in the working view.

29. A computer-implemented method of creating a graphical representation of a chemical structure whereby a user may join two chemical structure representations together by performing a pinch gesture, the computer-implemented method comprising the steps of:

(i) providing a representation of a first chemical structure and a representation of a second chemical structure on a graphical display;

(ii) receiving a signal corresponding to a user pinch gesture delivered upon a touch pad or touch screen, wherein the pinch gesture originates at a first location and a second location, wherein the first location corresponds to a first structure element on the representation of the first chemical structure, and wherein the second location corresponds to a second structure element on the representation of the second chemical structure; and

(iii) upon receiving the signal, joining the representation of the first chemical structure and the representation of the second chemical structure at or in the vicinity of the first and second structure elements to produce a representation of a third chemical structure.

30. The method of claim 29, wherein the first and second structure elements comprise at least one of an atom and a bond.

31. The method of claim 29, wherein the method comprises joining the representation of the first chemical structure and the representation of the second chemical structure according to a set of chemical structure rules.

32. A computer-implemented method of creating a graphical representation of a chemical structure whereby a user may join two chemical structure representations together by performing a fling gesture, the computer-implemented method comprising the steps of:

(i) providing a representation of a chemical structure on a graphical display;

(ii) providing a menu on the graphical display, wherein the menu comprises representations of chemical structure elements;

(iii) receiving a first signal corresponding to a user tap gesture delivered upon a touch pad or touch screen at a first location corresponding to a target on the chemical structure representation;

(iv) receiving a second signal corresponding to a user fling gesture delivered upon the touch pad or touch screen, wherein the fling gesture originates at a second location corresponding to a representation of a chemical structure element in the menu and proceeds in a direction towards the first location; and

(v) upon receiving the first and second signals, joining the representation of the chemical structure element with the chemical structure representation at the target to create a representation of a new chemical structure.

33. The method of claim 32, wherein the method comprises joining the representation of the chemical structure element with the chemical structure representation according to a set of chemical structure rules.

34. The method of claim 32, wherein the joining step comprises animating the representation of the chemical structure element from the second location to the first location on the graphical display, in response to the fling gesture.

35. The method of claim 32, wherein the tap gesture comprises a tap and hold gesture.

36. A computer-implemented method of creating a graphical representation of a chemical structure whereby a user may rotate a chemical structure representation by performing a flick gesture, the computer-implemented method comprising the steps of:

(i) providing a representation of a chemical structure on a graphical display;

(ii) receiving a first signal corresponding to a user tap gesture delivered upon a touch pad or touch screen at a first location corresponding to the chemical structure representation;

(iii) receiving a second signal corresponding to a user flick gesture delivered upon the touch pad or touch screen, wherein the flick gesture originates at a second location and proceeds in a flick direction, wherein the flick direction is substantially orthogonal to a line between the first location and the second location; and

(iv) upon receiving the first and second signals, rotating the chemical structure representation in the flick direction about an axis of rotation, wherein the axis rotation is perpendicular to the graphical display and passes through the first location.

37. The method of claim 36, wherein a velocity of rotation of the chemical structure representation corresponds to a velocity of the flick gesture.

38. The method of claim 36, wherein the rotating step comprises reducing a velocity of rotation of the chemical structure representation following the flick gesture.

39. A computer-implemented method of creating a graphical representation of a chemical structure whereby a user may create an electronic document for a chemical structure representation by performing a drag gesture, the computer-implemented method comprising the steps of:

(i) providing a representation of a chemical structure on a graphical display;

(ii) receiving a first signal corresponding to a user drag gesture delivered upon a touch pad or touch screen at a location corresponding to empty space around the chemical structure representation;

(iii) upon receiving the first signal, (A) translating the representation of the chemical structure in a direction corresponding to the drag gesture, and (B) providing an indication on the graphical display that release of the drag gesture will create a new electronic document for a chemical structure representation;

(iv) receiving a second signal corresponding to release of the drag gesture delivered upon the touch pad or the touch screen; and

(v) upon receiving the second signal, creating the new electronic document.

40. The method of claim 39, wherein the new electronic document comprises the representation of the chemical structure.