Dear Paul,
On Mon, May 9, 2011 at 4:28 PM, <[email protected]> wrote:
>
> the Wiki is a great place to start right from scratch with the RDKit ML
> capabilities!
Glad to hear it.
>
> 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.
Note: in my experience building reliable models with three or more
classes really requires a lot of data.
-greg
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