OpenStructure 2.12

Release Notes

  • Improved LDDT stereochemistry checks efficiency by changing ost.mol.alg.stereochemistry.ClashInfo to store only the clashing atom (instead of both atoms). The compare‑structures action now outputs fewer clash details.
  • Compatibility fixes for newer systems (CMake policies, GCC/libstdc++ assertions, Boost.Python, NumPy).
  • Fixed reading of chem_comp atom and bond data presented as key-value pairs rather than in a loop in the CCD.
  • Add support for Eigen 5.0.0 while retaining support for Eigen >= 3.3.1. The CMake variable for specifying a non-standard Eigen installation has changed from EIGEN3_INCLUDE_DIR to Eigen3_DIR, which specifies the directory containing Eigen3Config.cmake.

Project Funding

Swiss Institute of Bioinformatics

Biozentrum, University of Basel