New fingerprint algorithm using RDKit

I often use ECFP4 for building QSAR models. Because, I think the algorithm represents details of molecules. Original circular finger print can be calculated using pipeline pilot. But, RDKit also can calculate ECFP4 like fingerprint called Morgan-Finger print. BTW, when I tried to build QSAR models using chainer, I had one question that ECFP4 reallyContinue reading “New fingerprint algorithm using RDKit”