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',
'C1=CN=C([NX3])O1', '[#6X4]([#6X4](F)(F)(F))[NX3]', 'C(C#N)=NO',
'N1N=NN=C1', 'N1N=NC=[N]1', 'N1N=NC=[CH1]1', 'C1=NOC=N1', 'C1=NN=C[OX2]1',
'C1=NN=C[NH1]1', '[C]1(COC1)[OX2]', '[C]1(COC1)[NX3]',
'C([NX3H1])=N[CX4H3]', '[CX4]1([CX4][CX4]1)[NX3]',
'[#16X4+2]([NX3])([OX1-])([OX1-])', '[#16X4]([NX3])(=[OX1])(=[OX1])',
'[CX3](=[CX3])(F)', '[OX2][CX3](=[OX1])', '[NX3][CX3](=[OX1])']
How would you best "disconnect the amide moiety" of a structure and
"replace" it with the recursive smarts pattern of its bioisosters? The
bioster matching patern above must be contained within a single smarts, so
I think I need recursive smarts, right?
Any directions would be very much appreciated.
Best,
Alexis
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