OEDepict TK 2.3.5

New features

• A new function, OEConfigure2DMolDisplayOptions, has been added to help generate consistent command line interfaces for depiction examples and utilities. Generated interfaces now include correspondence between each command line option and its related entrypoint in OEDepict TK. For more details see the documentation for OEConfigure2DMolDisplayOptions.

• A position property has been added to the “lasso” highlighting style that allows drawing the highlights either below or above the depicted molecules. This property can be set either by the constructor of the OEHighlightByLasso class or via the OEHighlightByLasso::SetPosition method.

• The OE2DPath class has been extended to handle “empty” 2D paths:

  • OE2DPath default constructor

  • OE2DPath::AddStartPoint method

  • OE2DPath::SetClosed method

  • OE2DPath::IsValid method

Preliminary API

• A new Preliminary API has been added to support the generation of interactive SVG images:

  • OESVGClass and OESVGGroup classes

  • OEImageBase::PushGroup, OEImageBase::PopGroup, OEImageBase::NewSVGGroup, OEImageBase::NewSVGClass, OEImageBase::GetSVGGroup, and OEImageBase::GetSVGClass methods of the OEImageBase base class and its derived classes

  • OEDrawSVGHoverText, OEDrawSVGToggleText, and OEAddSVGClickEvent functions

Gallery of OEDepict TK examples of interactive SVG images

Hover the mouse over any atom	Click on any atom
Hover the mouse over any bond	Click on the middle on any bond

Major bug fixes

• On OSX, the deprecated CGContextSelectFont and CGContextShowTextAtPoint Core Graphics functions have been replaced. These function were used to handle fonts when drawing text in PNG images. OEDepict TK currently supports the following font mapping on OSX for PNG images:

  OpenEye Font Family Type	Font Name
  OEFontFamily::Arial	Arial
  OEFontFamily::Courier	CourierNewPS
  OEFontFamily::Helvetica	Helvetica
  OEFontFamily::Times	TimesNewRomanPS

Minor bug fixes

• When performing fixed coordinate molecule alignment (see OEAlignmentOptions::SetFixedCoords), only the set of atoms considered during the alignment are now used to evaluate the quality of the alignment. As a result, fixed coordinate alignment succeeds more frequently, circumventing the need to fall back to the more exhaustive alignment method.

• Bond stereo information is now re-perceived by calling the OEMDLPerceiveBondStereo function after finding the best 2D alignment with the OEPrepareAlignedDepiction function when the alignment is defined by either an OESubSearch or an OEMCSSearch object.

Python-specific changes

• The following Python functions have been added:

  • OERenderMoleculeToBytes

  • OEWriteImageToBytes

  • OEWriteReportToBytes

Documentation changes

• A new chapter, Generating Interactive SVG Images, has been added.

• A new section, Python Cookbook Examples, has been added.