Hi Gaetano,
There is property called "_TriposPartialCharge" for each atom. To get
partial charges read from mol2 just execute:
[float(a.GetProp("_TriposPartialCharge")) if "_TriposPartialCharge" in
a.GetPropNames() else 0.0) for a in mol.GetAtoms()]
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
[email protected]
2015-11-20 0:28 GMT+01:00 Gaetano Calabro <[email protected]>:
> Hi there,
>
> I would like to load a mol2 file with partial charge information in
> RDkit. How can I retrieve the atomic partial charge in RDkit? I haven't
> seen any function related to it.
>
> Cheers,
>
> Gaetano
>
>
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