OEDepict TK 2.0.3

New features

• OEDrawCurvedArrow function added.

• OEPrepareAlignedDepiction now allows more advanced customization of the alignment process through the OEAlignmentOptions class.

• OEChem TK’s new RMSD method is used in the molecule alignment process to improvement alignment performance.

Major bug fixes

• OEPrepareAlignedDepiction performance improvement of 10% on average.

• Windows png images 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 png images 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.

• OEDepictCoordinates clash 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::SetAtomLabelFontScale upper 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:

  • OEImage::DrawCircle

  • OEImage::DrawArc

  • OEImage::DrawLine

  • OEImage::DrawPolygon

  • OEImage::DrawRectangle

  • OEImage::DrawText

  • OEImage::DrawTriangle

  This should make drawing mistakes appear earlier in development, instead of only when they are rendered to a specific file format.

• OE2DMolDisplay::GetAtomDisplay and OE2DMolDisplay::GetBondDisplay no longer incorrectly check the atom and bond indices.

• OE2DMolDisplay constructors now throw a warning when a molecule being depicted has 3D coordinates and throw an error if the molecule has no coordinates.

• OEImage::Clear is now called when constructing a new OEImage object.

Documentation changes

• All images are automatically regenerated to reflect the changes made since the previous release.