Use RDKit - John
> On 25 Jul 2022, at 14:25, dpoly <da...@polyomino.com> wrote: > > > Thank you.. That’s helpful (I guess). > > So can you suggest where I should look? Open Babel? I guess I could use C++, > although it’s a lot less convenient. > > Regards > David M Bennett FACS > > Polygamo – Programming Languages and Players for Games and Puzzles -- > http://www.polyomino.com > > From: John Mayfield <john.wilkinson...@gmail.com> > Sent: Monday, 25 July 2022 8:31 PM > To: dpoly <da...@polyomino.com>; cdkuser <Cdk-user@lists.sourceforge.net> > Subject: Re: [Cdk-user] SMILES with @@ to 3D layout > > My view is this is currently beyond CDK's capabilities and that part needs a > rewrite/not fit for purpose. Like it sort of works but as you see it's a bit > half baked. > > John > > On Mon, 25 Jul 2022 at 08:23, dpoly <da...@polyomino.com> wrote: > My goal is to create 3D depictions of small organic molecules, monomers and > polymers, such as sugars, amino acids, polypeptides and the like. Stereo > chemistry is important. > > I can use SMILES strings to create a molecular structure and 2D layout > (StructureDiagramGenerator) just fine. 3D (ModelBuilder3D) not so much. > > ModelBuilder3D has a note saying that stereochemistry is a “standing problem”. > > Am I on the right track and just need to persevere, or should I look > elsewhere? Any hints? > > Regards > David M Bennett FACS > > Polygamo – Programming Languages and Players for Games and Puzzles -- > http://www.polyomino.com > > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user
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