Grapheme TK 1.1.0¶
Added the following to visualize color forcefields:
Added the following to visualize the reference molecule of a color and shape overlap:
Added the following to visualize shape and color overlaps:
A valid shape license is required to use any of these new shape or color APIs.
OEDepictionFrom3DOptionsclass that allows more advanced customization of the generation of 2D coordinates driven by the 3D conformation when calling the
OEPrepareDepictionFrom3Dfunction. By default,
OEPrepareDepictionFrom3Dis tuned for generating 2D coordinates for representing 3D overlays in 2D. This class allows the 2D coordinate generation to choose a set of 2D coordinates that are much closer to how the molecule would look in a 3D viewer.
Added the following to render user-defined labels when depicting color gradients:
OEColorGradientDisplayOptions.ClearBoxRangemethod to remove the box range previously set to a color gradient.
OEGet2DSurfaceArcsfunction to return the arcs of the molecule surface of a specific atom with the given radius. Varying radii can be passed to generate multiple surfaces in the range specified by the
OEGetMoleculeSurfaceScalecan be used to determine the appropriate scale for the molecule with the specified radius.
Implemented the ShapeOverlap2PDF.cs C# Grapheme TK example.
Major bug fixes¶
All images were automatically regenerated to reflect the changes made since the previous release.