OEDepict TK 2.2.4

New features

• OEAnnotateDepictionProblems added to mark atom and bond stereo coordinate generation problems on output images.

• Added OEDrawChevronArrow function.

• Added OESuppressNonDepictionHydrogens function.

Major bug fixes

• The OEPrepareDepiction function now throws a warning in cases when 2D coordinates are generated that are inconsistent with the cis/trans bond stereo configuration of the molecule.

• OEPrepareAlignedDepiction can now handle molecules with more than 32 rotatable bonds. Previously, if the number of rotatable bonds was greater than 32, not enough sampling would be done to achieve a good alignment. Additionally, the set of bonds to rotate is decided in a dynamic fashion to mitigate the expense of fitting large flexible molecules.

Minor bug fixes

• Added the metal colors introduced in the 2014.Jun release to the parameters generated by the OEConfigureHighlightParams function.

• Fixed potential memory leak in the OERenderMolecule functions.

Documentation changes

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