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.
bannanc
commented
5 years ago
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
r0that is the smallest ring you are in is size zero, or not in a ring.!ror not in a ring of any size is equivalent so I'm going to set the decorators on both graph types to write!rwhen the ring size is zero orrnwhen 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.