Hi Thomas, On Tue, May 24, 2022 at 10:43 PM <thomas....@boehringer-ingelheim.com> 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 use the function Chem.CreateMolSubstanceGroup() to attach a new SGroup to a molecule (as Dan pointed out elsewhere in this thread, you can't directly create an SGroup). There's an example of how to do this here: https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/Wrap/testSGroups.py#L194 I hope this helps, -greg > >
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