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 [email protected] czw., 21 sty 2021 o 16:58 Paolo Tosco <[email protected]> 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 <[email protected]> > wrote: > >> Dear all, >> >> I was wondering if there is a function to remove "hydrogen atoms without >> neighbors" from the mol object. Thanks! >> >> Regards, >> Navid >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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