When I open MORTAR, import the tutorial data set, and fragment all molecules with the Ertl algorithm in default settings, I get this as the result in the items tab:
For the first molecule (CNP0287592, Anthraquinone), the equal keto groups are listed as two different fragments here. But only for this molecule.
If I fragment only this one molecule the same way or sort the molecules differently prior to fragmentation, I get the result as it should be:
JonasSchaub
commented
2 years ago
When I open MORTAR, import the tutorial data set, and fragment all molecules with the Ertl algorithm in default settings, I get this as the result in the items tab:
For the first molecule (CNP0287592, Anthraquinone), the equal keto groups are listed as two different fragments here. But only for this molecule.
If I fragment only this one molecule the same way or sort the molecules differently prior to fragmentation, I get the result as it should be:
Reference commit: https://github.com/FelixBaensch/MORTAR/commit/0f3ea5be3ed0b83dbb2a7ce0da8b78f7613988e4
Kind regards