Thanks, Andrew... "BTW, to help it out, you can ask RDKit to include all of the bond information, as otherwise it will use the "single-or-aromatic" notation."
That's a nice feature. "I don't know how it is that RDKit adds a double bond to the second cubane, given only aromatic carbons and single-or-aromatic bonds in the original SMILES." Well, I was first wondering how the aromatic atoms got in there at all, but then I saw that if you just isolate the double-bonded carbons, it's like Dewar benzene with the bridgehead H's removed. I wonder if this C6H4 beast has a name.... (whether or not it has an existence ;-) ). ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
