Re: [Rdkit-discuss] GetSubstructMatches

[Jean-Marc N. <jm....@un...>]

Sure, it works!

Thanks, Greg.

Jean-Marc

Le 14/12/2016 à 17:43, Greg Landrum a écrit :
> Hi Jean-Marc,
>
> The answer is in the error message, once you know how to read it, 
> which isn't really trivial:
>
> On Wed, Dec 14, 2016 at 5:35 PM, Jean-Marc Nuzillard 
> <jm....@un... <mailto:jm....@un...>> wrote:
>
>
>     Traceback (most recent call last):
>        File "glmap.py", line 11, in <module>
>          matches = mol.GetSubstructMatches(skel)
>     Boost.Python.ArgumentError: Python argument types in
>          Mol.GetSubstructMatches(Mol, str)
>     did not match C++ signature:
>          GetSubstructMatches(class RDKit::ROMol self, class RDKit::ROMol
>     query, bool uniquify=True, bool useChirality=False, bool
>     useQueryQueryMatches=False, unsigned int maxMatches=1000)
>
>
> It's telling you that you called Mol.GetSubstructMatches was called 
> with a Mol and a string  (the "Mol" is the object you're calling "mol" 
> and the string is the  object you are calling "skel"). It expects, 
> however, to be called with a Mol and a Mol.
>
> If you convert skel into an RDKit molecule everything should work.
>
> -greg
>


-- 
Jean-Marc Nuzillard
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