Re: [Rdkit-discuss] Find out if a molecuole object was generated from smiles or smarts

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

Re: [Rdkit-discuss] Find out if a molecuole object was generated from smiles or smarts

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

Re: [Rdkit-discuss] Find out if a molecuole object was generated from smiles or smarts

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,

Re: [Rdkit-discuss] Find out if a molecuole object was generated from smiles or smarts

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

[Rdkit-discuss] Find out if a molecuole object 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,