Hi all,
Firstly apologises for (what must feel like) spamming the discussion list.
This has taken most of this morning to figure out - I've just been testing some
code I've written and I found it was growing in memory use when it shouldn't
be. This is the problem I found - when you get RDKit to read in a bad/incorrect
SMILES - where it correctly doesn't build a molecule object, it doesn't quite
free up the memory. If you run the following program you can see the memory use
grow:
from rdkit import Chem
dodgy_smiles = "c1ccocc1"
for i in xrange(1000000):
m = Chem.MolFromSmiles(dodgy_smiles)
if(m == None):
print "Bad Smiles"
This is minor bug as hopefully nobody will try to build molecule objects for
lots of bad smiles but I thought it was worth reporting.
Thanks
Jameed
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