Thank you, all! Here is my Python implementation for anyone interested:
# Check for compounds with "non-organic" atoms
not_organic_pat =
Chem.MolFromSmarts("[!#5;!#6;!#7;!#8;!#16;!#15;!F;!Cl;!Br;!I;!#1]")
# not_organic_pat =
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
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