Version 3.0.0

OEChem TK 3.0.0

New features

Minor bug fixes

  • The full molecule-based multi-conformer OERMSD calculation now returns false when the automorphism flag is set to true and no match can be identified between the reference target molecule (i.e., when no RMSD value can be calculated).
  • An issue with using deleted atom pointers as templates for creating or recreating new atoms based on the deleted atom template has been fixed. Previously, the newly created atom instance would be marked as a deleted atom.
  • An issue that caused molecule SMILES string generation to erroneously output reaction information if OERxnRole information was present on atoms has been fixed. Reaction information should only be added to the SMILES output if OEMolBase::IsRxn is true.
  • OERxnRole::Agent and OERxnRole::Catalyst enums have long had the same value, making them indistinguishable if applied to reaction atoms. The enum values have been changed to make them unique. Formats (e.g., OEB) that support importing and exporting this information can now distinguish and retain this information.
  • Some of the extraneous warnings about planar stereocenter geometry have been reduced via more rigorous checking of the stereocenter environment during structure file reading.

OEBio TK 3.0.0

New features

OESystem TK 3.0.0

New features

OEPlatform TK 3.0.0

  • Minor internal improvements have been made.

OEGrid TK 3.0.0

  • Minor internal improvements have been made.