Version 3.0.0.5

OEChem TK 3.0.0.5

  • Added the ability to perceive chirality without including nitrogen atoms that could undergo nitrogen inversion. See OEPerceiveChiral for details.
  • Added a method to clear chiral perception before calling the perception function with a different flag. See OEClearChiralPerception for details.
  • The performance of converting large proteins to the JSON format has been improved.

OESystem TK 3.0.0.5

  • Fixed an issue which allowed OERange objects to be created with a low value greater than the high value.
  • The readonly flag on molecule fields was not being enforced properly in the Python API. Attempting to use a read-only field to set a molecule on an OERecord now raises an exception.
  • Uninitialized OERange values stored on records were turning into None values on retrieval via the Python API. This has been fixed.
  • In the Python API, the OERecord.get_fields method would return None values for fields whose types had not been imported. This has been fixed.
  • Values of NaN and Infinity were causing errors when they appeared in JSON objects being read by any toolkit. This has been fixed.

OEGrid TK 3.0.0.5

  • An issue causing some MTZ files to be read with the wrong space group has been fixed.