OEDepict TK 2.0.3¶
Major bug fixes¶
OEPrepareAlignedDepictionperformance improvement of 10% on average.
pngimages have been improved in the following ways:
Dash patterns for line drawing corrected.
Gamma correction turned off when colors are blended with background colors. As a result the generated
pngimages look sharper.
Text anti-aliasing methodology is now dependent on the font size to ensure fonts look good at all sizes. The method of anti-aliasing changes when increasing the font size from 8 to 9.
The following atom label layout changes:
If the atom has a charge, then it is rendered as a super-script on the right side of the atomic label. In the case when the implicit hydrogen symbol is placed on the right side of the atom, then the charge also follows the hydrogen symbol. (See section GR 5.1 in [Brecher-2008] )
The dot(s) representing the radical atom follows the atoms’ element symbol on the left side. In the case when the implicit hydrogen symbol is placed on the right side of the atom, then the radical dot(s) also follows the hydrogen symbol. (See section GR 5.3 in [Brecher-2008] )
Atom labels clashing with bonds have been improved by shortening the length of the depicted bond in certain cases.
MDL query molecule atom label rendering has been improved.
OEDepictCoordinatesclash detection has been improved to avoid unnecessary stretching of the bonds of explicit hydrogens. A tolerance has been introduced that allows smaller distances between hydrogen atoms.
Minor bug fixes¶
OE2DMolDisplayOptions.SetAtomLabelFontScaleupper limit has been increased from 2.0 to 3.0.
New fused ring system templates added.
Atom and bond highlighting now scales with the molecule instead of the dimension of the image.
Aromatic circles now ignore the fill style of the circle.
The following methods will now throw warnings if given nonsensical arguments:
This should make drawing mistakes appear earlier in development, instead of only when they are rendered to a specific file format.
OE2DMolDisplayconstructors now throw a warning when a molecule being depicted has 3D coordinates and throw an error if the molecule has no coordinates.
All images are automatically regenerated to reflect the changes made since the previous release.