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 <[email protected]> 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 <[email protected]>
> 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
> > [email protected]
> > 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
> [email protected]
> 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
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
