Re: [Rdkit-discuss] How to match any halogen of a structure with any halogen of a substructure?

Hi Brian, thanks a lot, this will be very useful to get my head around smarts writing. Best, Alexis On 18 May 2017 at 02:06, Brian Kelley wrote: > Dear All, > In case it helps, there is a wealth of functional groups already in > RDKit available here: > >

Re: [Rdkit-discuss] How to match any halogen of a structure with any halogen of a substructure?

Dear All, In case it helps, there is a wealth of functional groups already in RDKit available here: https://github.com/rdkit/rdkit/blob/master/Data/Functional_Group_Hierarchy.txt For instance, the functional group halogen pattern we use is a bit more complicated:

Re: [Rdkit-discuss] How to match any halogen of a structure with any halogen of a substructure?

Hi Michal, thanks for your response. I think I made a typo somewhere in my previous code since it now works fine, even without the the kekule notation... Sorry about the confusion... Best, Alexis On 17 May 2017 at 13:59, Michal Krompiec wrote: > Hi Alexis, > Try

Re: [Rdkit-discuss] How to match any halogen of a structure with any halogen of a substructure?

Hi Alexis, Try aromatic form instead of Kekule notation. Best, Michal On 17 May 2017 at 12:55, Alexis Parenty wrote: > Hi everyone, > > I am looking for substructure match between a smarts and a smiles, but I > want any heteroatom from the smarts to match any

[Rdkit-discuss] How to match any halogen of a structure with any halogen of a substructure?

Hi everyone, I am looking for substructure match between a smarts and a smiles, but I want any heteroatom from the smarts to match any heteroatom from a smiles: [image: Inline images 1] The following does not return what I would expect: smarts1 = "