Grapheme TK 1.1.3

New features

• OEGet2DSurfaceArcs now has a radius scale parameter that allows the radii of the arcs to be easily scaled to different sizes.

• OEGet2DSurfaceArcs now allows the generation of molecule surfaces with a different radius for every atom. See Listing 5 in Drawing a Molecule Surface chapter.

• The following classes do not require a valid Shape TK license any longer.

  • OEColorForceFieldDisplay class

  • OEShapeQueryDisplay class

  • OEShapeOverlapDisplay class

Major bug fixes

• When atom clashes are checked during the molecule alignment of the OEPrepareAlignedDepictionFrom3D function, every atom is now considered not just the heavy atoms.

Minor bug fixes

• OEShapeOverlapDisplay, OEShapeQueryDisplay, OERenderColorOverlap, OERenderShapeOverlap will no longer crash when dealing with improperly initialized objects.

• OEPrepareDepictionFrom3D performance has been improved.

• OEPrepareDepictionFrom3D will now just alter coordinates in-place, and not invalidate all OEAtomBase and OEBondBase pointers.

• Added parameter checks to the OEAddComplexSurfaceArcs function

Documentation changes

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