Hi,
> Can you provide a SMILES string for an example molecule that works
> with obgrep but not Pybel?
Sure, e.g.
CC1(COC(OC1)c1ccccc1)C(=O)NCc1ccco1 ZINC00034365
c1cc2cccnc2c(c1)SC[C@@H]1CCOCO1 ZINC00032596
Regards,
Pascal
>> I would like to filter e.g. acetal and aminal, with pybel and smarts.
>>
>> I use the following syntax:
>>
>> acetal =
>> pybel.Smarts("([OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])])")
>>
>> but len(acetal.findall(mol)) is equal to zero - acetal present or not.
>>
>> But obgrep with the same smarts on the same smiles file retrieve the
>> corresponding molecules.
>>
>> Any suggestions for getting this working?
>>
>> Other smarts like
>> pybel.Smarts("[#6^3]Cl")
>> works well (the ^3 / sp3 feature is great :)
>>
>> Thanks!
>> Regards,
>> Pascal
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