Jean-Paul,
On Tue, Jan 17, 2012 at 3:34 PM, JP <[email protected]> wrote:
> I know this is not in the release notes so I shouldn't put my hopes
> up, but just to be safe...
> The ForwardXXXSupplier functionality didn't make the cut in this
> release (2011.12.1), right?
That's a bug in the release notes. :-)
The ForwardSDMolSupplier is in the release (at least it should be):
In [7]: import gzip
In [8]: suppl =
Chem.ForwardSDMolSupplier(gzip.open('hERG_inhibition_dataset.sdf.gz'))
In [9]: ms = [x for x in suppl if x is not None]
In [10]: len(ms)
Out[10]: 242
In [11]: from rdkit import rdBase
In [12]: rdBase.rdkitVersion
Out[12]: '2011.12.1'
-greg
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