Describe the bug
Reactions end up stripping all query information from reacting molecules. This includes both atoms directly involved in the reaction (i.e. those in the template) and other atoms. Here's a demo:
In [87]: rxn = rdChemReactions.ReactionFromSmarts("[C:1]>>[C:1]")
In [88]: m = Chem.MolFromSmarts("[C&R&X3][OR]")
In [89]: ps = rxn.RunReactants((m,))
In [90]: len(ps)
Out[90]: 1
In [91]: ps[0][0].GetAtomWithIdx(0).HasQuery()
Out[91]: False
In [92]: ps[0][0].GetAtomWithIdx(1).HasQuery()
Out[92]: False
It would be very helpful if this were not the case.
Configuration (please complete the following information):
- RDKit version: current release and master
- OS: all
Describe the bug
Reactions end up stripping all query information from reacting molecules. This includes both atoms directly involved in the reaction (i.e. those in the template) and other atoms. Here's a demo:
It would be very helpful if this were not the case.
Configuration (please complete the following information):