Dear Paul,
Not tested, but what I think you want is:
# build a composite (bag) with 10 trees:
cmp = Composite()
cmp.Grow(pts,attrs=[1],nPossibleVals=[3],nTries=10,
buildDriver=CrossValidate.CrossValidationDriver,
treeBuilder=SigTreeBuilder,needsQuantization=False,maxDepth=3)
-greg
On Tue, May 10, 2011 at 10:02 AM, <paul.czodrow...@merck.de> wrote:
> Dear Greg,
>
>
>> >
>> > However, I wonder how to build a 3-class model:
>> >
>> > "
>> > for i,m in enumerate(ms):
>> > if m.GetProp('ACTIVITY_CLASS')=='active':
>> > act=1
>> > else:
>> > act=0
>> > pts.append([m.GetProp('CompoundName')]+list(descrs[i])+[act])
>> > "
>> >
>> > Naively, I just tried act 0,1 or 2 - but this did not work.
>>
>> You do need to add 0,1,2, but you also need to change the last value
>> in nPossible (the number of values each descriptor + the activity can
>> take) to 3. Something like this (not tested):
>> nPossible = [0]+[2]*ndescrs+[3]
>>
>> Then it should work.
>
>
> Where does ndescrs come from?
>
> Using the MorganFingerprint example from the Wiki:
> # build fingerprints:
> fps = [AllChem.GetMorganFingerprintAsBitVect(x,2,2048) for x in ms]
> nPossible = [0]+[2]*fps+[3]
>
>
> This did not work.
> Does your example code only go with descriptors rather than fingerprints?
>
> Cheers & Thanks,
> Paul
>
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