OpenStructure 1.5.0

Release Notes

• Added binding to 3DComb (structural alignment)
• Added functions to predict contacts from multiple sequence alignments
• Added some functions to analyze MD trajectories (pairwise distance matrices, pairwise distance fluctuations, RMSD matrix etc.)
• Support of non-orthogonal unit cells for wrapping entities
• Flexible implementation of HBPlus
• Updated dependencies (Eigen2 to Eigen3, Boost 1.47 to 1.53)
• Wrapper for OpenMM. This allows for direct access to molecular mechanics functionality from within OST.
• The compoundslib now features InChI and InChIKeys (machine readable InChI hash)
• Names of compounds are also stored in the compoundslib now
• Added seq.ProfileHandle class and io.LoadSequenceProfile to work with sequence profiles.
• Added a wrapper to HHblits.
• Removed levenberg_marquardt.h in img/alg

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Download the latest version of OpenStructure.

Compilation instructions for this version can be found here.