OEDepict TK 2.1.0¶
- Added a new highlighting style, OEHighlightStyle.Cogwheel, and the corresponding highlighting class OEHighlightByCogwheel.
- Added accessor methods for many parameters to the following highlighting classes:
- Added OE2DMolDisplayOptions.SetBondWidthScaling method 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.
- Added the OEMultiPageImageFile.GetPage method that provides access to the individual pages of a multi-page image file.
- Added the OEConfigureImageGridNumColumns and OEConfigureImageGridNumRows functions to take the default number of columns and rows.
- OEPrepareAlignedDepiction has 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.DrawPoint method. This was causing images to appear flipped around the y-axis.
- The colors for OEGetHighlightColor were 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.
- OEPrepareDepiction and OEDepictCoordinates could crash or generate random coordinates for molecules with adjacent spiro centers.