OEDepict TK 2.0.0

New features

• Using OE2DPoint that represents coordinates

• Using OEColor that handles transparency

• Adding OELinearColorGradient class that allows color ramping

• Supporting various font properties (OEFont)

  • size

  • color

  • style (italic, bold) (OEFontStyle)

  • family (Arial, Helvetica, etc.) (OEFontFamily)

• Supporting various line properties (OEPen)

  • line width

  • background, foreground color

  • various stipple styles (OEStipple)

  • standard line join, line cup styles (OELineJoin, OELineCap)

• Providing convenient molecule depiction that is highly customizable (OE2DMolDisplayOptions)

  • different aromatic ring representations (OEAromaticStyle)

  • atom coloring (monochrome, CPK) (OEAtomColorStyle)

  • bond coloring (atom-based, monochrome) (OEBondColorStyle)

  • various atom stereo representations (OEAtomStereoStyle)

  • various bond stereo representations (OEBondStereoStyle)

  • various explicit/implicit hydrogen representations (OEHydrogenStyle)

  • depicting atom properties (OEDisplayAtomPropBase)

  • depicting bond properties (OEDisplayBondPropBase)

  • setting atom label, atom and bond property label font styles

  • various super atom styles (OESuperAtomStyle)

• Depicting atom radicals (OERadicalDisplayType)

• Adding the OEPrepareDepiction function that prepares a molecule before depiction.

• Adding the OEPrepareAlignedDepiction function that generates 2D-coordinates of a molecule to maximize its alignment to a reference molecule.

• Introducing the OEImageFrame and the OEImageGrid classes that allows various molecule layouts (see the Molecule Layouts chapter)

• Implementing three customizable highlighting styles and allowing to utilize user-defined ones (see also the Highlighting chapter) - ball and stick (OEHighlightByBallAndStick) - color (OEHighlightByColor) - stick (OEHighlightByStick)

• Adding the OEAddHighlighting function that helps to highlight atoms and/or bonds

• Implementing three arrow drawing functions: * OEDrawEquilibriumArrow * OEDrawReactionArrow * OEDrawResonanceArrow

• Adding functions that automatically generate standard interfaces for OEDepict applications: - OEConfigure2DMolDisplayOptions - OEConfigureHighlightParams - OEConfigureImageGridParams - OEConfigureMultiPageParams

• Adding various rendering functions (OERenderMolecule)

• Adding functions to write images (OEWriteImage)

• Supporting the following image file formats:

  Graphics File Format	File Extension
  PNG (Portable Network Graphics)	.png
  SVG (Scalable Vector Graphics)	.svg
  bare SVG (with no header)	.bsvg
  Postscript	.ps
  Encapsulated PostScript	.eps
  PDF (Portable Document Format)	.pdf

Note

PNG support is based upon the cairo graphics library on Linux. Building a C++ application with PNG support will require a version of libcairo to be installed. OEDepict TK has no specific version requirement for this library, so the cairo package can be installed through traditional distribution specific means: rpm, yum, yast, zypper, etc.

It is also possible to link to a version of OEDepict TK without any dependency on libcairo by linking oedepict-noraster instead.

• Supporting multi-page images (see the Multi Page Image chapter)

• Supporting to depict MDL queries (see the MDL Query Depiction chapter)

• Supporting MDL reaction depiction (see the MDL Reaction Depiction chapter)

• Providing more than 40 example codes in four different languages (C++, Python, Java, C#) that demonstrate the functionalities of the the new toolkit.

• Providing 10 C++ applications (see the OEDepict Examples Summary chapter)

Deprecated Ogham

The following classes, functions and namespaces are not going to be supported any longer and will be deprecated in the future:

Deprecated Ogham classes:

• OE8BitImage

• OEAtomStyle

• OEBondStyle

• OEDepictBase

• OEDepictColor

• OEDepictView

• OEPSImage

• OEPoly

• OEPolyF

• OESVGImage

• OEVert

• OEVertF

Deprecated Ogham functions:

• OEWriteBMP

• OEWriteEPS

• OEWriteGIF

• OEWritePPM

• OEWriteRGB

• OEWriteXPM

Deprecated Ogham namespace:

• OENamedColor