OpenStructure 2.5

Release Notes

• A default compound library is set and the rule-base processor is set as the default processor when the ost module is imported. As a result, OpenStructure will behave more like a script run with the ost command in python scripts, Jupyter notebooks, ipython sessions, etc.
• Global chain mapping and assignment based on RMSD only are available for ligand scoring (both with the action and module).
• Additional chain and residue properties are read from mmCIF allowing basic mapping between label and author chain and residue numbers.
• USalign support - as binding that calls external USalign executable or direct injection of macromolecules on the C++ level.
• Added functionality in compare-structures action: backbone only lDDT, flag to disable stereochemistry checks for lDDT, TMscore (including associated chain mapping) computed by USalign, make residues/atoms uniquely identifiable (also considering residue number insertion codes).
• Read atom charges if present from PDB/mmCIF/SDF files
• Several bug fixes and improvements.