Hi TJ,
Andrew hit it dead on:
On Fri, Jan 7, 2011 at 3:58 AM, Andrew Dalke <da...@dalkescientific.com> wrote:
> On Jan 7, 2011, at 3:22 AM, TJ O'Donnell wrote:
>> [Cl-].CC(C)(C)c1[Te+]c(C(C)(C)C)cc(/C=C/C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)c1
>> [18:13:52] Can't kekulize mol
>
> Looks like it's the [Te] which should be written [te+].
>
>>>> Chem.CanonSmiles("c1cc[te+]cc1")
> 'c1cc[Te+]cc1'
>>>> Chem.MolFromSmiles(Chem.CanonSmiles("c1cc[te+]cc1"))
> [03:49:42] Can't kekulize mol
>
>
> Another problem is with
>
>>>> Chem.CanonSmiles("c1cccc[se+]1")
> 'c1cc[Se+]cc1'
I just checked in a fix; it will be in the next release.
The bug report is here:
https://sourceforge.net/tracker/?func=detail&aid=3152751&group_id=160139&atid=814650
Best Regards,
-greg
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