Paolo, Thanks. That's sorted it! Tim On Mon, Oct 25, 2021 at 1:18 PM Paolo Tosco <paolo.tosco.m...@gmail.com> wrote:
> Hi Tim, > > you only need to call SanitizeMol on merged_mol: > > merged_mol > [image: image.png] > Chem.SanitizeMol(merged_mol) > rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_NONE > > merged_mol > [image: image.png] > > In general, the RDKit defers calling SanitizeMol to the user rather than > calling it after each molecule manipulation operation, since it's an > expensive operation. > For example, in your case you might want to do multiple insertions and > only sanitize at the end of the insertion process. > > Cheers, > p. > > On Mon, Oct 25, 2021 at 1:15 PM Tim Dudgeon <tdudgeon...@gmail.com> wrote: > >> I'm trying to merge two molecules into one, and it looks like the >> InsertMol() function is supposed to do this. But when I try the merged >> molecule is messed up. >> >> [image: image.png] >> Am I doing the right thing? >> Thanks >> Tim >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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