Surprise, RDKit has another inconsistency on SMARTS strings. We've learned that usually this happens because RDKit implements them exactly as DayLight did where OE takes some liberties.
The one I found today is that RDKit does not like the decorator r0 that is the smallest ring you are in is size zero, or not in a ring. !r or not in a ring of any size is equivalent so I'm going to set the decorators on both graph types to write !r when the ring size is zero or rn when there is a ring.
I'll include this in PR #30 along with some extra tests to make sure that every smirks generated by both graph classes is parseable by any toolkit.
Surprise, RDKit has another inconsistency on SMARTS strings. We've learned that usually this happens because RDKit implements them exactly as DayLight did where OE takes some liberties.
The one I found today is that RDKit does not like the decorator
r0
that is the smallest ring you are in is size zero, or not in a ring.!r
or not in a ring of any size is equivalent so I'm going to set the decorators on both graph types to write!r
when the ring size is zero orrn
when there is a ring.I'll include this in PR #30 along with some extra tests to make sure that every smirks generated by both graph classes is parseable by any toolkit.