Re: [Rdkit-discuss] double bond stereochemistry question

2017-08-11 Thread Greg Landrum
Hi Tyler, That's a perfectly reasonable request and it is something that you should be able to do with the RDKit reaction handling code, but unfortunately it is not currently possible. This type of problem tends to not have a quick fix, but I will take a look and see. -greg On Sat, Aug 12,

[Rdkit-discuss] double bond stereochemistry question

2017-08-11 Thread Tyler Backman
I am trying to write a series of dehydratase reactions with RDKit that create specific double bond stereochemistry, but I have found that if I install one double bond, it often reverses the stereochemistry on other bonds, if they are present. For example, I create the following molecule which