2021_03_4 (Q1 2021) Release
greglandrum
released this
09 Jul 15:17
·
14 commits
to Release_2021_03
since this release
Release_2021.03.4
(Changes relative to Release_2021.03.3)
Acknowledgements
Brian Kelley, Rasmus Lundsgaard, Dan Nealschneider, Ricardo Rodriguez-Schmidt,
Matt Swain, Paolo Tosco, Kazuya Ujihara, Alain Vaucher, 'jungb-basf'
Bug Fixes:
- EnumerateStereoisomers fail with STEREOANY bonds from molblock
(github #3759 from TermeHansen) - MolFragmentToSmiles with kekuleSmiles=True raises AtomKekulizeException
(github #3998 from kazuyaujihara) - bug in MDLParser.cpp when reading a rxn file in v3000 format that contains agents
(github #4183 from jungb-basf) - allow more recoverable V3000 parsing errors when strictParsing=false
(github #4210 from greglandrum) - Fix a couple of problems with fingerprint count simulation
(github #4228 from greglandrum) - Chem.MolFromSmiles using SmilesParserParams throws exceptions
(github #4232 from greglandrum) - double bonds now have EITHER stereo if no coordinates are present
(github #4239 from greglandrum) - Fix CMakeLists for FileParsers
(github #4240 from kazuyaujihara) - Multiple ATTCHPT entries for one atom handled incorrectly
(github #4256 from greglandrum) - Exception thrown by reionizer when dealing with Mg+2
(github #4260 from greglandrum) - Fallback ring finding failing on molecules with multiple fragments
(github #4266 from avaucher) - FindPotentialStereo() doesn't find marked ring stereo when flagPossible=False
(github #4279 from greglandrum) - The normalization pattern for pyridine N-oxide is not specific enough
(github #4281 from ptosco) - Unreasonable calculation of implicit valence for atoms with query bonds
(github #4311 from greglandrum)