Hi Greg, I got it to work with my function “get_amide_biosters(smiles)”
which I am happy to share once I clean it up a bit . Sorry I was not clear.
both get_amide_biosters("CC(NC)=O") and get_amide_biosters("CC(OC)=O")
provide the same recursive smiles:
>>
On Tue, Feb 6, 2018 at 10:42 AM, Alexis Parenty <
alexis.parenty.h...@gmail.com> wrote:
> I will try your approach and will nest all the result smiles into a
> unique recursive smiles.
>
I'm not quite sure what you mean here, but it sounds unlikely to work. I
think you may need to do a SMILES
Hi Greg,
Thanks a lot for your response, it helps a lot. I indeed notice it was more
difficult with two attachment point (I got it working with acid
bioisosters, one attachment point but could not make my head around with
two). I will try your approach and will nest all the result smiles into a
Hi Alexis,
If you have substructures with substitutions at a single atom, it tends to
be simpler to use Chem.ReplaceSubstructs to do this. This is, however, not
the case here (or in general for bioisosteric replacement)
The most flexible way to do what you're looking for is to use the RDKit's
Dear Alexis,
as far as I know, this would be the SMARTS string with recursive pattern:
Dear RDKiters,
I would like to generate the bioisosters of amides from a large list of
structures:
The smarts patterns for the bioisosters of amides I am interested in is:
smarts_path = ['C1=CN=[CH1][CH1]=N1', 'C1=[CH1]N=C[CH1]=N1',
'C1=[CH1]N=[CH1]C=N1', 'OC1=[CH1]C=NO1', 'OC1=NOC=[CH1]1',
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