Hi Geoff, The drawer has the GetDrawCoords() method. There are 2 overloads, one takes a Point2D, the other an atom index, and both return the coordinates in the drawers reference frame. Assuming you're working in Python. In C++, they're getDrawCoords(). https://www.rdkit.org/docs/source/rdkit.Chem.Draw.rdMolDraw2D.html
Dave On Wed, Aug 10, 2022 at 4:22 PM Geoffrey Hutchison < geoff.hutchi...@gmail.com> wrote: > I've been using RDKit for depicting sets of ligands from SMILES, which has > been great. > > I'd like to add some bidentate and tridentate ligands. Let's stick to > bipyridine at first (see image) > > > I have the appropriate SMILES, leaving * as part of a 5 atom ring > involving the nitrogen atoms (and sanitize = False) > C12=CC=CC=[N]1[*][N]3=C2C=CC=C3 > > The resulting depiction is great .. except I'd like to add the attachment > "squiggles" across the N-* bonds. > > I see there are DrawAttachmentLine and DrawWavyLine methods, but I'd need > to get the positions of the N and * atoms. > > What's the best way to do that and / or automate adding wavy lines across > arbitrary bonds? > > Thanks, > -Geoff > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > -- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk
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