OEDepict TK 2.1.0

New features

• Added a new highlighting style, OEHighlightStyle.Cogwheel, and the corresponding highlighting class OEHighlightByCogwheel.

• Added accessor methods for many parameters to the following highlighting classes:

  • OEHighlightByBallAndStick

  • OEHighlightByColor

  • OEHighlightByStick

• 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.

  • OEReportOptions and OEReport classes

  • OEConfigureReportOptions and OESetupReportOptions functions

  • OEWriteReport function

• Fixed a bug in LineStipple in the C# native OEMolDepiction implementation. And added the missing DrawPie() method.

• Implemented the following C# OEDepict TK examples:

  • Mols2PDF

  • ViewMDLSearch

  • SMARTSAlign2D

• 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

• Added darker default colors for some of the elements for the OEAtomColorStyle.WhiteCPK color scheme. See the effect of these changes in Table: Example of default element color changes.

  Example of default element color changes

  OEDepict TK 2.0.4	OEDepict TK 2.1.0

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.

Documentation changes

• Added the Multi Page Reports section to document the usage of the OEReport object.

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