Dear rdkit experts,
I am looking to access the electronegativity value
of a given atom in a molecule.
Funnily, I don't know _at_ _all_ how to do this.
I guess that there should be a way using the atomic number
to get this value from a table inside of rdkit
but my code searches on github where somewhat vain (we do have a
constant table
somewhere with the Allen scale values * 1000, but that
doesn't look very practical to use).
Before I do the horrible (hard-coding into my program
the whole Allen scale copy-pasted from wikipedia, yes, nothing less),
I prefer to ask rdkit experts.
If we have a choice between the Pauling scale or the Allen
scale, I would be interested to know about that.
If we can directly access the difference of ElNeg for two
bonded atoms of a molecule, I might be happy living with that.
Thanks a lot,
F.
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