OEDepict TK 2.3.4¶
A new function, OEPrepareMultiAlignedDepiction, has been added that performs 2D molecule alignment based on common fragments between two molecules.
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.
- A new section, Molecule Alignment Based on Molecular Similarity, has been added to demonstrate the new OEPrepareMultiAlignedDepiction function.
- Warnings have been added to OEWriteReportToString, OERenderMoleculeToString, and OEWriteImageToString to alert that these functions return bytes in Python 3.