Hi,
as always, thank you for your swift reply! :)
I'll think about a work-around then, maybe directly modifying a SVG
produced with MolsToGridImage...
Kind regards,
Jose Manuel
On 02/28/2020 19:48, Greg Landrum wrote:
Hi,
The easiest thing would probably be to start with an empty
ChemicalReaction object and then add the reactant and product with
AddReactantTemplate and AddProductTemplate.
Unfortunately it looks like there is a bug in the reaction drawing
code and aromaticity perception is re-done even if it doesn't need to
be, so you will end up with the aromatic reactants and products no
matter what at the moment. This is something we will try to get fixed.
Best,
-greg
On Fri, Feb 28, 2020 at 10:19 AM Jose Manuel Gally
<jose.manuel.ga...@gmail.com <mailto:jose.manuel.ga...@gmail.com>> wrote:
Dear RDKitters,
I would like to represent what Murcko Scaffolds are extracted from
what
molecules.
I had the idea to look into the rdChemReactions module because it
shows
a nice arrow between reactants and products.
In my case, I have only 1 reactant and 1 product to display. I
played a
bit around:
https://gist.github.com/jose-manuel/8ef38eadbefbfc30e23f166c9e751aba
I would like to display the kekulized molecules instead of the
aromatic
form. However, I could not figure out a way to do this using the
rdChemReactions module.
Am I missing something obvious? Does someone have another idea how to
achieve this?
Cheers,
Jose Manuel
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