Dear Paul and Brian,
thanks a lot for your fast answers!
Brian's proposal works and is exactly what I was looking for!
RDKit rules!
Many thanks again!
Kind regards,
Axel
On 07.11.2016 14:23, Brian Kelley wrote:
> I would try checking:
>
> atom.HasQuery()
>
> I expect the smarts molecules have this property by default and smiles don't.
> Greg can confirm, and I can double check later today.
>
> ----
> Brian Kelley
>
>> On Nov 7, 2016, at 7:57 AM, Paul Emsley <pems...@mrc-lmb.cam.ac.uk> wrote:
>>
>>> On 07/11/2016 12:37, Axel Pahl wrote:
>>>
>>> amongst other options, I can generate an RDKit mol object by one of
>>> these two ways:
>>>
>>> mol1 = Chem.MolFromSmiles(<valid Smiles>)
>>> mol2 = Chem.MolFromSmarts(<valid Smarts>)
>>>
>>> Is there a possibility to detect for a given mol object whether it was
>>> generated from Smiles or Smarts?
>> Not obviously to me.
>>
>> Perhaps you can do something like this at creation time:
>>
>> mol2.SetProp('origin', 'SMARTS')
>>
>> then use mol.GetProp('origin') when you need to do the test (inside a
>> try/except KeyError).
>>
>> Paul.
>>
>>
>> ------------------------------------------------------------------------------
>> Developer Access Program for Intel Xeon Phi Processors
>> Access to Intel Xeon Phi processor-based developer platforms.
>> With one year of Intel Parallel Studio XE.
>> Training and support from Colfax.
>> Order your platform today. http://sdm.link/xeonphi
>> _______________________________________________
>> Rdkit-discuss mailing list
>> Rdkit-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
> ------------------------------------------------------------------------------
> Developer Access Program for Intel Xeon Phi Processors
> Access to Intel Xeon Phi processor-based developer platforms.
> With one year of Intel Parallel Studio XE.
> Training and support from Colfax.
> Order your platform today. http://sdm.link/xeonphi
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
------------------------------------------------------------------------------
Developer Access Program for Intel Xeon Phi Processors
Access to Intel Xeon Phi processor-based developer platforms.
With one year of Intel Parallel Studio XE.
Training and support from Colfax.
Order your platform today. http://sdm.link/xeonphi
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
