OEDepict TK 2.3.4

New features

  • A new function, OEPrepareMultiAlignedDepiction, has been added that performs 2D molecule alignment based on common fragments between two molecules.


    Example of depiction with alignment based on molecule similarity

  • A new method, CreateCopy, has been added to the OEHighlightBase base class and all of its derived classes.

  • A new function, OEDrawCurvedRectangle, has been added that renders a rectangle with rounded corners.

Major bug fixes

  • The OE2DMolDisplay constructor previously threw an error when initialized with an empty molecule or with a molecule with no coordinates. A warning is now thrown and the object is marked invalid (e.g., the OE2DMolDisplay::IsValid method will return false). In addition, an OE2DMolDisplay object becomes invalid if the molecule from which it was initialized is modified (e.g., when atoms/bonds are added or deleted). All OEDepict TK functions handling an OE2DMolDisplay object now check the validity of the object prior to use.

  • Reactions with only product or only reactant components are now depicted correctly with a reaction arrow and the “+” sign between the components.

  • The methods OEImageBase::DrawArc and OEImageBase::DrawPie have been unified when generating PDF images. As a result, arc and pie objects in PDF images appear more seamless.

Minor bug fixes

  • When generating an SVG image, the opacity of the background is now written into the file. This allows generating images with a semi-transparent background.

  • For the molecules C#C and C=C, the carbon atom labels are now always explicitly depicted.

  • When determining the scaling of a depicted molecule, the bounding box of each multi-line bond is now considered to ensure that no bond is rendered outside the canvas.

  • A minor molecule scaling issue that occurred when using fixed atom label fonts has been fixed.

  • The function OEDrawChevronArrow has been improved to handle very short arrows. In addition, the default parameters of the function have been changed.

Documentation changes