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Problem 1 is that [x] by itself should match an atom with at least one ring bond, instead it's matching something with exactly one ring bond (which is equivalent to "never"):
In [19]: m=Chem.MolFromSmiles('C1CC1')
In [20]: m.HasSubstructMatch(Chem.MolFromSmarts('[x]'))
Out[20]: False
Problem 2 is that the output is kind of stupid:
In [3]: Chem.MolToSmarts(Chem.MolFromSmarts('[x]'))
Out[3]: '[$(*@*)&!$(*(@*)@*)]'
This is somewhat byzantine, and can never match, but it's at least correct:
In [4]: Chem.MolToSmarts(Chem.MolFromSmarts('[x1]'))
Out[4]: '[$(*@*)&!$(*(@*)@*)]'
The text was updated successfully, but these errors were encountered:
Problem 1 is that [x] by itself should match an atom with at least one ring bond, instead it's matching something with exactly one ring bond (which is equivalent to "never"):
Problem 2 is that the output is kind of stupid:
This is somewhat byzantine, and can never match, but it's at least correct:
The text was updated successfully, but these errors were encountered: