OEChem TK 3.3.1

New features

• New preliminary API class, OEMCSFuncParameter, has been added to provide functionality for using OEMCSFunc as a parameter in OEOptions.

Major bug fixes

• An uninitialized memory issue that could impact the output of correct InChI identifiers based on prior identifier generations has been fixed.

• An issue that inadvertently collected enantiomers as equivalent conformers when OEOmegaConfTest conformer tests are in use has been fixed. The behavior of prior releases has been restored for these conformer tests, which results in enantiomers being considered as separate conformers.

• An issue where the OEFastaToMol the C-terminal residue contained an aldehyde instead of a carboxylic acid has been fixed.

Minor bug fixes

• The ability to modify isotopic information as part of transformation activity for OEUniMolecularRxn, OEGetUniMolecularRxnIter and OELibraryGen has been added.

OEBio TK 3.3.1

New features

• The residue code dictionary used for OESplitMolComplex has been updated with new lipid codes.

Minor bug fixes

• An issue with OEDesignUnit where the atom order of the stored molecules in the design unit was not properly updated when components were updated has been fixed.

OESystem TK 3.3.1

New features

• A new record metadata hint for CXSMILES was introduced in :OEMetadata.

Major bug fixes

• A bug was fixed for the XPLOR grid file format reader.

Minor bug fixes

• An issue in OEReadRecord that could cause the reader to go into an infinite loop when given a corrupted/truncated oedb file has been fixed.

OEPlatform TK 3.3.1

Minor internal improvements have been made.