Re: [Rdkit-discuss] SGroup information in SD files

Hi Thomas, On Tue, May 24, 2022 at 10:43 PM wrote: > > > how would I get the SGroups information into a ROMol so that this is > output when I write the ROMol to a SDFile? > > I have seen the SubstanceGroup class, but haven’t found any example how to > use this in a python context. > > You can us

Re: [Rdkit-discuss] SGroup information in SD files

Thomas - It looks like SubstanceGroups aren't currently creatable from Python - only copyable: from rdkit import Chem m = Chem.MolFromSmiles('C') Chem.SubstanceGroup(m, 'Dat') --- RuntimeError

[Rdkit-discuss] SGroup information in SD files

Hi, how would I get the SGroups information into a ROMol so that this is output when I write the ROMol to a SDFile? I have seen the SubstanceGroup class, but haven't found any example how to use this in a python context. Thanks, Th. Mit freundlichen Grüßen / Kind regards, Dr. Thomas Fox Boehri