On Tue, Dec 3, 2019 at 8:37 PM Peter Schmidtke < 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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