Hi
If we had known that the helpdesk advice would work here, ... ;-)
Best,
Peter
On 24 March 2014 19:05, Gerebtzoff, Gregori <[email protected]>wrote:
> Hi guys,
>
> Many thanks for your help and suggestions!
> Don't ask me why but restarting PostgreSQL did the trick, now my "C12CC(C1)C2"
> smiles can be read correctly.
> => select mol_from_smiles('C12CC(C1)C2');
> mol_from_smiles
> -----------------
> C1C2CC1C2
> (1 row)
>
> Maybe the DB was somehow corrupted, since I got subsequent warnings like
> "null argument to internal routine".
> Sorry to have bothered you with that!
>
> Grégori
>
>
>
> On 23 March 2014 10:30, Greg Landrum <[email protected]> wrote:
>
>>
>>
>> On Saturday, March 22, 2014, Gerebtzoff, Gregori <
>> [email protected]> wrote:
>>
>>> Hi Greg,
>>>
>>> It's just that particular smiles, I don't have any problem reading
>>> thousands of other smiles and loading them in the cartridge.
>>> Which version of the cartridge do you use?
>>>
>>
>> I was just testing against the svn version.
>> I don't recall having made any modifications in the SMILES parser that
>> would lead to this behavior, but obviously something is going on.
>>
>> Peter's suggestion to try another form of the same SMILES (to check if
>> it's the molecule and not the SMILES) is a very good one.
>>
>> -greg
>>
>>
>
>
>
> ------------------------------------------------------------------------------
> Learn Graph Databases - Download FREE O'Reilly Book
> "Graph Databases" is the definitive new guide to graph databases and their
> applications. Written by three acclaimed leaders in the field,
> this first edition is now available. Download your free book today!
> http://p.sf.net/sfu/13534_NeoTech
> _______________________________________________
> Rdkit-discuss mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
------------------------------------------------------------------------------
Learn Graph Databases - Download FREE O'Reilly Book
"Graph Databases" is the definitive new guide to graph databases and their
applications. Written by three acclaimed leaders in the field,
this first edition is now available. Download your free book today!
http://p.sf.net/sfu/13534_NeoTech
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
