Glad it works for you. As Greg pointed out to someone else today, it’s
marginally more efficient to do [#6] than [C,c] and likewise for nitrogen.
But it’s always a trade off between speed and legibility/maintainability.
If speed is of the essence and you’re running on millions of compounds it
Ahh! Thank you so much, to both of you.
Yes, the different meaning of H in the various contexts was tripping me up.
Also, DescribeQuery() was definitely a function that I needed for debugging
this solo. Thank you. I will keep that in mind in the future.
I found that this smiles (S4) is exactly
A minor correction: [H] by itself *is* valid and means a hydrogen atom. The
Daylight docs say as much in section 4.1. But in other contexts it means a
hydrogen count, so to be safe, always using #1 to mean a hydrogen atom can
be a good practice.
If you are ever in doubt about how RDKit is
Hi Adam
There are a number of issues here. The key one, I think, is a
misunderstanding about the meaning of H in SMARTS. It means "a single
attached hydrogen", and is a qualifier for another atom, it cannot be used
by itself. So [*H] is valid, [H] isn't. See the table at
Hello,
I have a baffling case where I am trying to match substructures on two
ligands for the goal of aligning them.
I have two ligands; one is a 6-chloroindole (6CI) and the other is a
para-chloro toluene (PCT).
I am attempting to use the following SMARTS (S1) to match
them:
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