Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors

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.re

Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors

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 wrote: > Dear

Re: [Rdkit-discuss] Removing hydrogen atoms without neighbors

67 18 [github.png] adelenelai From: Navid Shervani-Tabar Sent: 20 January 2021 17:36:14 To: RDKit Discuss Subject: [Rdkit-discuss] Removing hydrogen atoms without neighbors Dear all, I was wondering if there is a function to remove "hydrogen

[Rdkit-discuss] Removing hydrogen atoms without neighbors

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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdk