Thanks Peter and Greg! I had a three atom query to restrict were I was
putting F's, otherwise I would have done as Peter had suggested. Granted
my path to flush out the duplicates by pushing this out into Java (using
the RDKit Swig bindings) was way more involved than this! Thanks for the
walkth
For anyone interested in this topic, I just did an RDKit blog post that has
a somewhat expanded version of this answer:
http://rdkit.blogspot.com/2015/01/chemical-reaction-notes-i.html
Best,
-greg
On Sat, Jan 31, 2015 at 7:59 AM, Greg Landrum
wrote:
> Hi Matthew,
>
> On Fri, Jan 30, 2015 at 11:
Hi Matthew,
On Fri, Jan 30, 2015 at 11:06 PM, Matthew Lardy wrote:
>
> I am having an issue using the Smarts based Reaction transformations in
> RDKit. This is a weird transformation, but I wanted to replace any or all
> of the protons on an aromatic ring with an F.
>
> The original transformat
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