Hi Navid,
Last but not least, recent versions of Chem.RemoveHs accept additional
parameters which include an option to remove zero degree Hs
http://rdkit.org/docs/source/rdkit.Chem.rdmolops.html#rdkit.Chem.rdmolops.RemoveHsParameters.removeDegreeZero
params = Chem.RemoveHsParameters()
> params.removeDegreeZero = True
> mol_nohs = Chem.RemoveHs(mol, params)
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
czw., 21 sty 2021 o 16:58 Paolo Tosco <paolo.tosco.m...@gmail.com>
napisał(a):
> Hi Navid,
>
> if I interpret correctly your question, either of these should do what you
> need:
> Chem.DeleteSubstructs(mol, Chem.MolFromSmarts("[#1X0]"))
> Chem.DeleteSubstructs(mol, Chem.MolFromSmarts("[#1]"), onlyFrags=True)
>
> HTH,
> p.
>
> On Wed, Jan 20, 2021 at 5:38 PM Navid Shervani-Tabar <nshe...@gmail.com>
> wrote:
>
>> Dear all,
>>
>> I was wondering if there is a function to remove "hydrogen atoms without
>> neighbors" from the mol object. Thanks!
>>
>> Regards,
>> Navid
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>> Rdkit-discuss@lists.sourceforge.net
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>>
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