Ola RDKitters,
I have a molecule in postgresql, and I would like to calculate the overall
formal charge of the molecule as separate + and - counts.
I currently came up with (warning: hack ahead!)
substruct_count(rdkitmol, mol_from_smarts('[-]'), true) +
(substruct_count(rdkitmol, mol_from_smarts('[--]'), true) * 2) +
(substruct_count(rdkitmol, mol_from_smarts('[---]'), true) * 3) as neg
But this being RDKit, there probably is a better way (and what about my
[U+4] ?).
Thanks and, hopefully, see you soon,
-
Jean-Paul Ebejer
Early Stage Researcher
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