Dear Jean-Marc,
in Python 3 you need to use next(suppl) or suppl.__next__().
Cheers,
p.
On 10/15/19 21:34, Jean-Marc Nuzillard wrote:
Dear all,
The code:
from rdkit import Chem
sdfnamein = "simple.sdf"
suppl = Chem.SDMolSupplier(sdfnamein)
m = suppl.next()
print(m.GetNumAtoms())
prints:
Traceback (most recent call last):
File "demo.py", line 4, in <module>
m = suppl.next()
AttributeError: 'SDMolSupplier' object has no attribute 'next'
even though the code in
http://www.rdkit.org/docs/source/rdkit.Chem.rdmolfiles.html#rdkit.Chem.rdmolfiles.SDMolSupplier,
at paragraph "Lazy evaluation 2" indicates:
>>> suppl = SDMolSupplier('in.sdf')
>>> mol1 = suppl.next()
I run rdkit 2018.09.1.0 from Anaconda in Windows 10.
for mol in suppl:
mol.GetNumAtoms()
works fine.
Best,
Jean-Marc
--
Dr. Jean-Marc Nuzillard
Institute of Molecular Chemistry, CNRS UMR 7312
Faculté des Sciences Exactes et Naturelles, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France
Tel : 33 3 26 91 82 10
Fax : 33 3 26 91 31 66
http://www.univ-reims.fr/icmr
http://eos.univ-reims.fr/LSD/CSNteam.html
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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