Right now the "reducing" part of creating SMIRKS patterns is all inside the SMIRKSifier. However, I can see a use case where you just want to make one new SMIRKS pattern and insert it into your existing SMIRKS. In that case you could want to start with your existing list of SMIRKS and reduce from there.
I can also see a scenario where you wouldn't want to change your original SMIRKS in that case, so I could image setting this up to only chose certain patterns during the reducing.
I'll add a more detailed example here later, but I wanted to get the idea into an issue before I forgot about it.
bannanc
commented
5 years ago
Right now the "reducing" part of creating SMIRKS patterns is all inside the
SMIRKSifier. However, I can see a use case where you just want to make one new SMIRKS pattern and insert it into your existing SMIRKS. In that case you could want to start with your existing list of SMIRKS and reduce from there.I can also see a scenario where you wouldn't want to change your original SMIRKS in that case, so I could image setting this up to only chose certain patterns during the reducing.
I'll add a more detailed example here later, but I wanted to get the idea into an issue before I forgot about it.