Hello, Your first SMILES string contains a pentavalent carbon, so I would argue that that one isn’t correct in any file format…
Kind regards, Fredrik 31 mar 2014 kl. 13:59 skrev Lee-Ping Wang <leep...@stanford.edu>: > Hi there, > > It would be nice if I had the ability to write (canonical) SMILES strings > without any bond order information, as a “round trip” to another format (say, > .xyz with gen3D) may cause this information to be lost and I end up with > different strings for the same molecule. For example, [NH3][CH2][C](=O)=O is > the same molecule as [NH3][CH2]C(=O)O . If there was a way to delete bond > order information in the OBMol object, I’d be happy with that too, as it > would allow me to write the string I want. Thanks! > > - Lee-Ping > ------------------------------------------------------------------------------ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
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