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BitInfo from GetHashedMorganFingerprint() has non-folded values #295

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greglandrum opened this issue Jul 17, 2014 · 0 comments

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greglandrum commented Jul 17, 2014

In [5]: print rdMD.GetHashedMorganFingerprint(mol, radius=2, nBits = 1024, bitInfo = info).GetNonzeroElements()
{33: 2, 294: 2, 591: 2, 80: 3, 887: 1, 794: 2, 381: 1}

In [6]: print '\n',info

{2246728737: ((0, 0), (4, 0)), 3542456614: ((0, 1), (4, 1)), 1685248591: ((1, 2), (3, 2)), 2245384272: ((1, 0), (2, 0), (3, 0)), 1510461303: ((2, 1),), 1173125914: ((1, 1), (3, 1)), 2738269565: ((2, 2),)}

Reported by Nick Firth.

greglandrum added this to the 2014_09_1 milestone

greglandrum added the bug label

greglandrum self-assigned this

greglandrum closed this as completed in

7fdac1f

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