Grapheme^TM TK 1.5.5

New Features

• The following preliminary APIs have been added for monomer and peptide depiction support.

  Classes:

  • OEPeptideDisplayOptions — options for peptide depiction.

  • OEHighlightMonomerDisplayOptions — options for monomer highlight depiction.

  • OEMonomerColorDefault — default monomer color functor.

  • OEMonomerColorMonochrome — monochrome monomer color functor.

  • OEMonomerGlyphStyleBase — base class for monomer glyph style functor.

  • OEMonomerGlyphStyleDefault — default monomer glyph style functor.

  • OEMonomerGraphDisplayOptions — options for monomer graph depiction.

  Functions:

  • OEDrawMonomer — draws a monomer image.

  • OEDrawMonomerGraph — draws a monomer graph of a peptide.

  • OEHighlightMonomers — highlights monomers in a peptide depiction.

• The OERenderActiveSite function now displays a counter on the top of the T- and pi-stacking interaction lines if multiple interactions exist between the aromatic ring of the ligand and the aromatic ring of a specific residue.

Figure 1. Example of visualizing multiple stacking interactions (PDB:4TX6).

• The following APIs have been added to allow customization of ligand alignment in protein–ligand interaction depictions:

  • OELigandAlignerBase

  • OE2DActiveSiteDisplayOptions.SetLigandAlignerFunctor method

  • OE2DActiveSiteDisplayOptions.SetOptimizeLigandOrientation method

default ligand orientation	ligand aligned to reference substructure

Minor Bug Fixes

• The OEDrawResidues function now depicts molecules with up to 300 heavy atoms.