OEDepict TK 2.1.0¶
Added accessor methods for many parameters to the following highlighting classes:
OE2DMolDisplayOptions.SetBondWidthScalingmethod that allows line width of the bonds to be increased or decreased based upon the molecule scaling factor.
Added the following classes and functions to provide a convenient way to generate multi-page reports.
OEMultiPageImageFile.GetPagemethod that provides access to the individual pages of a multi-page image file.
OEPrepareAlignedDepictionhas been improved the generate better 2D molecule alignments by:
Allowing rotations around unspecified cis/trans double bonds
Refining the method that scores alignments based on internal atom clashes
Major bug fixes¶
Minor bug fixes¶
Fixed the coordinate system to start from the top-left corner for raster images on OS X when using the
OEImageBase.DrawPointmethod. This was causing images to appear flipped around the y-axis.
The colors for
OEGetHighlightColorwere sometimes not initialized properly due to undefined library initialization order. This was causing the function to always return white.
Atoms that have both the atomic number and the atom map index of zero will now be rendered as
Synchronized code examples in all four supported languages (C++, Python, Java and C#) to ensure that they have the same behavior and generate identical images.