OEDepict TK 2.2.0

New features

• OEPrepareDepiction now generates canonical depiction coordinates, i.e., the same 2D coordinates are generated regardless of the atom and bond ordering in the molecule. See the effect of this change in Table: Example of default element color changes.

  Example of generating depiction coordinates by the OEPrepareDepiction function

  OEDepict TK 2.1.0	OEDepict TK 2.2.0

• Added the following non-linear color gradient to OESystem:

  • OEExponentColorGradient

  • OEExponentialColorGradient

  • OELogarithmicColorGradient

  These classes along with the OELinearColorGradient class now derive from the OEColorGradientBase base class.

• OEAddHighlighting function overloads added that take both atom and bond predicates.

• OEAlignmentOptions.SetFixedCoords method added that forces the OEPrepareAlignedDepiction function to use the coordinates in the reference molecule instead of depicting them from scratch.

• OE2DMolDisplayOptions.SetBondLineGapScale method added for changing the gap between the lines of double and triple bonds.

• OE2DMolDisplayOptions.SetBondLineAtomLabelGapScale method added for changing the gap between the atom labels and the end of the bond lines.

Minor bug fixes

• OEStipple_NoLine and OEFill_On pen fixed on Windows when drawing a pie.

• Refined the method that is used to calculate the gap between the atom labels and the lines of the bonds when there is a charge or there are more than 3 explicit hydrogen neighbors.

• Additional warning messages are thrown when either the OE3DToBondStereo or the OE3DToAtomStereo functions fail during OEPrepareDepiction.

Documentation changes

• All images in the documentation were automatically regenerated to reflect the changes made since the previous release.

• Added several code snippets to the OERenderMolecule function.