On Oct 10, 2011, at 12:35 AM, Greg Landrum wrote:
> It's a bug in the error reporting: the smarts parser does some rewriting of
> the input (assigning those labels to recursive smarts so that common patterns
> are only matched once) and the error reporting is using that rewritten text
> instead of the input text in the error messages.
Which led me to try out this invalid SMARTS pattern:
>>> from rdkit import Chem
>>> mol = Chem.MolFromSmarts("[$(C)_100]")
>>> mol
<rdkit.Chem.rdchem.Mol object at 0x10208f280>
>>> mol.GetNumAtoms()
1
>>>
:)
Andrew
[email protected]
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