Hi Noel and Geoff,I've been investigating some of the weird SMILES strings distributed by eMolecules,that can't be read into other cheminformatics packages. A significant fraction appearto be molecules with nonsense formal charges on aromatic atoms, which then fail tobe Kekulized given the mismatc
Hi Geoff,
On 3 Feb 2014, at 05:23, Geoffrey Hutchison wrote:
>> to be molecules with nonsense formal charges on aromatic atoms, which then
>> fail to
>> be Kekulized given the mismatched valence states.
>
> OK, I have an interesting test case from Noel's python testkekulize.py script.
> (Sadly
