Grapheme TK 1.0.0

New features

• Providing a mechanism to annotate atoms and bonds in the depicted molecule (see also Annotating Atoms and Bonds chapter)

• Implementing the OEAtomGlyphCircle atom annotation style and allowing user-defined styles that derive from the OEAtomGlyphBase abstract class

• Implementing the OEBondGlyphArrow and the OEBondGlyphBase bond annotation styles and allowing user-defined styles that derive from the: OEBondGlyphBase abstract class

• Adding 18 default circle drawing styles (OECircleStyle) that can be customized (see for example the OEDrawCastleCircle function)

• Adding 17 default arc drawing styles (OESurfaceArcStyle) that can be customized (see for example the OEDrawCastleSurfaceArc function)

• Adding the OE2DPropMap class that generates a 2D grid of user-defined atom properties (see Depicting Atom Property Map chapter).

• Adding functions that automatically generate standard interfaces for Grapheme applications (see OEConfigure2DPropMap and OESetup2DPropMap functions)

• Adding the OEPrepareDepictionFrom3D and the OEPrepareAlignedDepictionFrom3D functions in which the generation of the 2D coordinates of a molecule is driven by a given 3D reference molecule.

• Drawing molecule surfaces OEDraw2DSurface (see Drawing Molecule Surface chapter)

• Providing 18 built-in surface drawing styles and allowing to the implementation of user-defined ones.

• Drawing complex molecule surfaces where the distance between the ligand and the receptor is projected into the 2D molecule surface (OEAddComplexSurfaceArcs) Implementing the four default styles for drawing complex surfaces (OEDefaultBuriedArcFxn, OEDefaultCavityArcFxn, OEDefaultSolventArcFxn and OEDefaultVoidArcFxn) and handling user-defined ones (see Drawing Ligand-Protein Complex Surface chapter).