Thanks, Greg.
This is exactly what I was looking for.
KR Axel
On 07.11.2016 15:18, Greg Landrum wrote:
Brian is exactly right: atoms (or bonds) constructed from SMARTS will
have queries, and so HasQuery() will return True. This is not true of
atoms (or bonds) that are constructed from SMILES.
-greg
On Mon, Nov 7, 2016 at 2:23 PM, Brian Kelley <fustiga...@gmail.com
<mailto:fustiga...@gmail.com>> 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 <mailto: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.
>
>
>
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