Grapheme^TM TK 1.3.5

New features

• A new function, OERenderUnpairedInteractionMap, has been added to visualize clash and unpaired interactions.

  Examples of visualizing clash and unpaired interactions

  PDB: 1S2A	PDB: 3K6L

• OERenderActiveSite now depicts covalent and cation-pi interactions.

  Examples of depicting covalent and cation-pi interactions

  PDB: 5WQX	PDB: 3ARW

• The style for depicting stacking interactions has been simplified.

  Examples of stacking interaction depiction

  	T-stacking	Pi-stacking
  2017.Oct
  2018.Feb

• The color scheme used to visualize interaction types when depicting protein-ligand interactions has been updated to accommodate the two new interaction types.

  

  New interactions color scheme

• A new method, OE2DActiveSiteDisplay::IsValid, has been added that is checked by all Grapheme TK API points.

• The OEResidueSVGStandardMarkup class now takes a separator option.

• The following API, introduced in the 2017.Jun release for marking up residue circles in SVG images generated by the OERenderActiveSite function, is no longer preliminary and is now also available in both Java and C#:

  • OEResidueSVGMarkupBase class

  • OEResidueSVGNoMarkup class

  • OEResidueSVGStandardMarkup class

Minor bug fixes

• The algorithm used by the OE2DActiveSiteDisplay function to scale and position residues around ligands has been improved.

• OERenderActiveSite is now able to generate images when some ligand atoms have identical 2D coordinates.

• OERenderActiveSite now throws a warning if an interaction cannot be rendered.

Java-specific changes

• The API for marking up residues in SVG images is now fully supported in Java (see the list above).

C#-specific changes

• The API for marking up residues in SVG images is now fully supported in C# (see the list above).