Awesome, thanks!
On Thu, 30 Jan 2020 at 11:01, Greg Landrum wrote:
> It's worth noting that you can write a python function to do this, but I
> just don't think it's possible to express it as a SMARTS.
>
> Here's a gist showing how to identify (and highlight) the rings in a
> molecule which cont
It's worth noting that you can write a python function to do this, but I
just don't think it's possible to express it as a SMARTS.
Here's a gist showing how to identify (and highlight) the rings in a
molecule which contain atoms matching particular substructure queries;
https://gist.github.com/gre
Many thanks for your responses. Recursive smiles become cumbersome to write
when they are on fused aromatics. I was hopping I could write a simple
function that would cover all regio-isomers from any aromatics... Looks
more complicated than I thought!
Thanks,
Alexis
On Wed, 29 Jan 2020 at 13:49, G
I agree with Chris here: I don't think you can do this with dot
disconnection and that you need to use recursive SMARTS as Chris describes.
A tweak to Chris' answer: if you want the query to look for regioisomers
around a phenyl ring you unfortunately need to actually specify the whole
ring in ord
Hi
Dot-disconnected fragments are not going to work for this, as you describe.
You need to use recursive SMARTS (see
https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html section
4.4). Something like:
Clc[$(cBr);$(ccBr);$(cccBr)]
should (I hope!) be a reasonable starting point.
Chris Ear
Hi everyone,
Is there a way to get a substructure match of regioisomers using a smarts
by separating the fragments with “.”:
The following approach works but is too permissive since it will also match
structures with a bromide or a chloride linked to a aliphatic carbon...
[image: image.png]
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