Dear Greg,
the Wiki is a great place to start right from scratch with the RDKit ML
capabilities!
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.
Cheers & Thanks,
Paul
P.S.: Although I'm rather to RDKit, I'm willing to continue the Wiki-Entry
regarding the ML capabilities. But someone should cross-check, if I don't
add any errors..
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