RDKit-sters,
I'm working with a huge SD file that by all ways I measure it contains
~5,050,000 structures. (This is an eMolecules dataset.) In processing the
file, I've run into an odd error. Even with the following very simple
code, the file seems to be bottomless. I let it run overnight and I saw
number as high as 42,000,000.
Any ideas?
-Kirk
from rdkit import Chem
sdin = Chem.SDMolSupplier
for i,m in enumerate(sdin):
if ( i % 100000 == 0 ):
print 'Structure #' + str(i)
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