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Is is necessary to take that long MorganFingerprint radius #13

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toushi68 opened this issue Mar 28, 2020 · 0 comments
Open

Is is necessary to take that long MorganFingerprint radius #13

toushi68 opened this issue Mar 28, 2020 · 0 comments

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@toushi68
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Hi,
Just noticed that you are using very long radius to generate MorganFingerprints.
for example:

setfps = [Chem.GetMorganFingerprintAsBitVect(
mol, 4, nBits=2048) for mol in mols]

and

ORGANIC/model/nn_metrics.py

Lines 191 to 192 in b372937

fps = [Chem.GetMorganFingerprintAsBitVect(
mol, 12, nBits=self.nBits) for mol in mols]

any reasons for those long radius?
Thanks!

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