OpenStructure 2.6
- 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contain information that a compound is obsolete (including the replacement,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.
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Project Funding
Swiss Institute of Bioinformatics
Biozentrum, University of Basel
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