OpenStructure 2.6

Release Notes

  • Reporting of unassigned ligands in the LigandScorer.
  • Experimental support for V3000 SDF files.
  • Rotamer based compression in OMF file format.
  • Chain mapping updates. Default chain mapping strategy now uses increased sampling - only marginal runtime increase.
  • The compound library now knows about SMILES strings, atom charges, and contain information that a compound is obsolete (including the replacement, if available). Compound libraries created by OST 1.5.0 or later can still be read (SMILES will be empty, charges set to 0, no information about the obsolete status of compounds, with warnings). Older files are no longer supported.
  • New FindCompounds method of CompoundLib to query compounds by SMILES string, InChI code, InChI key or formula.
  • The compound library now reads the "InChI=" part of InChI codes.
  • Implemented ICS/IPS scores to assess oligomeric complexes.
  • Several bug fixes and improvements.


Download the latest version of OpenStructure.

Compilation instructions for this version can be found here.

Financial Support

Swiss Institute of Bioinformatics

Biozentrum, University of Basel