Grapheme^TM TK 1.3.6¶

New features¶

New OERenderBFactorMap and OEDrawBFactorMapLegend functions have been added to visualize the B-factor of a ligand and its protein environment.

hover mouse over any residue circles

Example of depicting the B-factor map (PDB: 1br6)
A new OEDrawUnpairedInteractionMapLegend function has been added to depict the legend of the interactions depicted in an unpaired map. (See also the OERenderUnpairedInteractionMap function).

hover mouse over the Legend button

Example of depicting the unpaired interaction map with interactive legend (PDB: 1br6)
The OE2DActiveSiteDisplay::GetDisplayedResidues function now takes a parameter from the new OEActiveSiteRenderStyle namespace.
Two new methods, OEColorGradientDisplayOptions::GetColorStopVisibility and OEColorGradientDisplayOptions::SetColorStopVisibility, have been added to customize color gradient depiction.

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

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

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 images has been fixed. All Grapheme TK legends of ligand-protein depictions now have a consistent style.

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 a 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 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.