Hello! I use the crc of morgan fingerprints as a quick-and-dirty way to
keep track of different molecules, but now I realize it might have been too
quick and dirty! In particular, there appears to have been a change in the
morgan code sometime between 2021.09.02 and 2022.03.05. The following code
produces different output under these versions:
import rdkit.Chem
import pickle
from rdkit import Chem
import rdkit.Chem.rdMolDescriptors
import zlib
def get_morgan4_crc32(m):
mf = Chem.rdMolDescriptors.GetHashedMorganFingerprint(m, 4)
morgan4_crc32 = zlib.crc32(mf.ToBinary())
return morgan4_crc32
mol = Chem.AddHs(Chem.MolFromSmiles('Oc1cc(O)c(O)c(O)c1'))
print(get_morgan4_crc32(mol))
2021.09.2 : 1567135676
2022.03.5 : 204854560
I tried looking at the release notes but I didn't seem to see any breaking
changes (I might have missed them!) and I tried looking at "blame" for the
relevant source but didn't see any seemingly-substantive changes within the
relevant timeframe.
So am I doing something crazy here, or did something change deliberately,
or is it possible this is a bug?
...E
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