OEChem TK 4.2.0

New Features

  • If an mmCIF file with long residue names is written to PDB, it will first check whether the three-character version is unused and will use that if it is.

Major Bug Fixes

  • An issue has been fixed that caused mmCIF files with long residue names to break the long residue names into multiple residues.

Minor Bug Fixes

  • An issue has been fixed that ensures that missing mmCIF metadata relevant for Iridium classification of a structure does not cause problems.

  • An issue has been fixed which ensures that LINK records are parsed only if formatted correctly.

Python-Specific Changes

  • A couple of issues have been fixed that caused crashes using Python 3.12, related to using OEResidue objects in a dictionary and setting an OEBitVector (or classes derived from it) or an OEHalfFloat as generic data on a molecule.

OEBio TK 4.2.0

Minor Bug Fixes