Dear All,
I have been struggling with a substructure search to remove compounds
containing isotopes of hydrogen other than 1H... I had hoped that the
following would work: patt = Chem.MolFromSmarts('[2H,3H]') but this does
not give a valid mol.
I then tried patt = Chem.MolFromSmarts('[2#1,3#1]'). This at leasts
gives a mol object, but when used for substructure querying does not
behave as I would like (ie mol.HasSubstructMatch(patt) is false even for
molecules containing 2H or 3H)
Finally, I thought that I could run them one at a time with eg patt =
Chem.MolFromSmiles('[2H]', True) for the deuteriums. This does work for
me (sort of), but identifies molecules containing 3H as well as 2H -
which I guess is great, as this is originally what I wanted! However,
I'm not sure why it works - and what I should be doing to make it behave
as expected.
Any help/advice much appreciated! And apologies for my high percentage
of questions revolving around a lack of SMARTS experience!
Kind regards
James
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