How appropriately timely, just saw this in my other console window: [15:13:49] ERROR: on line 826803323 Cannot convert to int
I think I will upgrade, right now. RDKit - now munching >4GB files Thanks! - Jean-Paul Ebejer Early Stage Researcher On 17 January 2012 14:55, Greg Landrum <[email protected]> wrote: > 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 ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
