Indeed that seems to work rather well. I forgot to use Initialize during my naive initial tests, that's probably why nothing worked back at the time.
Would be cool to have these examples somewhere findable via google 🙂 Thanks a lot for the help....we'll check a bit further on larger sets of reactions what works and what doesn't. Cheers Peter ________________________________ From: Greg Landrum <greg.land...@gmail.com> Sent: Wednesday, December 4, 2019 09:59 To: Peter Schmidtke <peter.schmid...@discngine.com> Cc: rdkit-discuss@lists.sourceforge.net <rdkit-discuss@lists.sourceforge.net> Subject: Re: [Rdkit-discuss] decomposing products to reactants from an rxn On Tue, Dec 3, 2019 at 8:37 PM Peter Schmidtke <peter.schmid...@discngine.com<mailto:peter.schmid...@discngine.com>> wrote: We’re currently working on an algorithm to make that work in a purely pythonic way (for now). Let’s see if we can come up with something sensible and good to have your simple example. It is exactly the type of use case we have in mind. For instance, take these reactions here (maybe they’d need a bit of adaptation & refinement for rdkit) : https://pubs.acs.org/doi/abs/10.1021/ci200379p (SI : https://pubs.acs.org/doi/suppl/10.1021/ci200379p/suppl_file/ci200379p_si_002.pdf) . Side remark: the Hartenfeller reactions ought to work without modification. Markus was using the RDKit when he did that work and I have certainly used the reaction smarts in the xls file that's also in the SI without problems in the past. FWIW, I just picked the first one of those (Pictet Spengler) and it reverses without problems. I updated the gist: https://gist.github.com/greglandrum/5ca4eebbe78f4d6d9b8cb03f401ad9cd -greg
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