On Thu, Jan 10, 2013 at 3:02 PM, Jameed Hussain <[email protected]>wrote:
>
>
> Firstly apologises for (what must feel like) spamming the discussion list.
>
>
No worries. New user = new bugs found = better code in the end. :-)
Besides, two posts in two days hardly counts as spam.
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 for reporting it. The problem is fixed and the change is checked in
(faster to fix than it was to report).
Best,
-greg
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