Version 3.0.0 (2020.1 Patch Release)¶
OEChem TK 3.0.0¶
- Added the ability to perceive chirality without including nitrogen atoms that could undergo nitrogen inversion. See OEPerceiveChiral for more details.
- Added a method to clear chiral perception before calling the perception function with a different flag. See OEClearChiralPerception for details.
- Conversion of large proteins to the JSON format was very slow, and has been sped up substantially.
OESystem TK 3.0.0¶
- 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¶
- An issue causing some MTZ files to be read with the wrong space group has been fixed.