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.
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 wrote:
> I would try checking:
>
> atom.HasQuery()
>
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 hav
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 wrote:
>
>> On 07/11/2016 12:37, Axel Pahl wrote:
>>
>> amon
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()
> mol2 = Chem.MolFromSmarts()
>
> Is there a possibility to detect for a given mol object whether it was
> generated from Smiles or Smarts?
Dear all,
amongst other options, I can generate an RDKit mol object by one of
these two ways:
mol1 = Chem.MolFromSmiles()
mol2 = Chem.MolFromSmarts()
Is there a possibility to detect for a given mol object whether it was
generated from Smiles or Smarts?
Many thanks in advance.
Kind regards,
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