OEDepict TK 2.2.4¶
Major bug fixes¶
OEPrepareDepictionfunction now throws a warning in cases when 2D coordinates are generated that are inconsistent with the cis/trans bond stereo configuration of the molecule.
OEPrepareAlignedDepictioncan 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
Fixed potential memory leak in the
OEAddHighlightOverlaythat takes an iterator of matches is now usable in C#.
All images in this documentation were automatically regenerated to reflect the changes made since the previous release.