Sure, it works!
Thanks, Greg.
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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.nuzill...@univ-reims.fr <mailto:jm.nuzill...@univ-reims.fr>> 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
Institut de Chimie Moléculaire de Reims
CNRS UMR 7312
Moulin de la Housse
CPCBAI, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France
Tel : 03 26 91 82 10
Fax : 03 26 91 31 66
http://www.univ-reims.fr/ICMR
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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