Dear Jean-Paul,
> > (1)
> > "
> > from multiprocessing import Pool
> > p4 = Pool(processes=4)
ms = [x for x in Chem.SDMolSupplier('cpds.sdf') if x is not None]
> > def fps_calc(m):
> > fps = [GetMorganFingerprint(x,3) for x in m]
> > return fps
> > fps = p4.map(fps_calc,ms)
> > "
> > ==>
> > "TypeError: 'Mol' object is not iterable"
> >
>
> The object "m" is a single molecule and not an iterable (array, set etc).
> I guess you snipped an important bit of code (what type is ms?)
>
This is really strange, since I was pretty sure that ms contains a list of
molecules (see the above statement how ms is defined).
>
> > (2)
> > "
> > from multiprocessing import Pool
> > p4 = Pool(processes=4)
> > def distij(i,j,fps=fps):
> > return 1-DataStructs.DiceSimilarity(fps[i],fps[j])
> >
> > def DivSelection(distij,nfps,quantity_train):
> > picker = MaxMinPicker()
> > picked_indices = picker.LazyPick(distij,nfps,quantity_train)
> > return picked_indices
> > "
> > pickIndices = p4.map(DivSelection, ???)
> >
>
> I imagine, even if I haven't used the multiprocessing module, that you
> would need to pass the list of parameters (tuples maybe?) to feed into
> the multiple DivSelection calls.
I tried to pass a tuple, but in my case it didn't work.
> I hope this puts you on the right track... I am just filling in till
> Greg gives an incredible one liner which will solve all your problems.
> JP
Thanks so far,
Paul
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