Files
rdkit/Code/GraphMol/FileParsers/testMolWriter.cpp
Paolo Tosco a7e1f3014e - avoid inconsistency between V2K and V3K MDL output wrt isotopic labelling of R groups (neither should be isotopically labelled) (#7504)
- isotopic labelling should not depend on the presence of a query atom feature, but rather on the presence of common_properties::_MolFileRLabel

Co-authored-by: ptosco <paolo.tosco@novartis.com>
2024-06-09 07:32:16 +02:00

57 KiB