Sure, it works!

Thanks, Greg.


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 < <>> wrote:

    Traceback (most recent call last):
       File "", 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.


Jean-Marc Nuzillard
Institut de Chimie Moléculaire de Reims
Moulin de la Housse
CPCBAI, Bâtiment 18
BP 1039
51687 REIMS Cedex 2

Tel : 03 26 91 82 10
Fax : 03 26 91 31 66

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