That behavior appears to all be in python; as you’ve written it, your smiles string has a newline before rdkit ever sees it:
>>> print 'C/C=C\n1nc(nn1)C' C/C=C 1nc(nn1)C >>> print 'C/C=C\\n1nc(nn1)C' C/C=C\n1nc(nn1)C > On Oct 12, 2015, at 4:37 PM, Michael Reutlinger <[email protected]> wrote: > > Hi all, > > I just found an unexpected behaviour in the current RDKit. My input is a > perfectly valid smiles with explicitly specified double bond configuration. > Actually, similar smiles were obtained using the RDKit. > > The problem is, when submitting the smiles string containing an \n to > MolFromSmiles only the part before the \n is used and the rest is > disregarded. The \ needs to be quoted to a \\ in order to work correct. > > Is this a desired / expected behaviour? > > Best, > Michael > > <Screen Shot 2015-10-12 at 22.04.57.png> > ------------------------------------------------------------------------------ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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