GraphemeTM TK 1.3.6

New features

New features (Preliminary API)

  • A new OERenderActiveSiteMaps function has been added that generates an interactive image of protein-ligand maps.

    Example of visualizing protein-ligand maps (PDB: 1br6)

Major bug fixes

  • When rendering ligand-protein maps with Grapheme TK, molecule surfaces are generated to depict the overall shape of the pocket. In the case of a large protein, this process can be both computationally expensive and can require a large amount of memory. In order to avoid these issues, only protein atoms that are no more than 20Å away from any ligand atoms are now considered and the resolution of the surface is reduced.
  • Rendering active site maps to an image with less than a 200.0 width or height parameter is now disabled to avoid generating very tiny, incomprehensible images.
  • When rendering ligand-protein maps (e.g., active site, unpaired), interactions between the ligand and more than 1 residue is now ignored and a warning is thrown.
  • Scaling of legend labels for large image sizes has been fixed. All Grapheme TK legends of ligand-protein depictions now have a consistent style.

Minor bug fixes

  • A problem that occurred when coloring hexagon glyphs representing DNA/RNA residues with more than 1 interaction type has been fixed.
  • An issue with depicting an interaction type in the legend when that interaction type is missing from the corresponding active site map has been fixed.
  • A small improvement has been made to help to generate residue layouts that are platform-independent.
  • A small improvement has been made to generate better residue layout: the space around the ligand for potential residue positions is now better sampled to allow to positioning residues close to edge of the canvas.
  • The text associated with the color stops when depicting color gradients vertically using the OEDrawColorGradient function is now right adjusted.

Documentation changes