- 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.
Download the latest version of OpenStructure.
Compilation instructions for this version can be found here.