Hi Eric,
That would be due to the fix for this bug:
https://github.com/rdkit/rdkit/issues/5036
If you were generating the fingerprints on "normal" (i.e.
hydrogen-suppressed) graphs, you wouldn't notice this one, but the fact
that you add the Hs before generating the fingerprint causes you to notice
it.
Just as an FYI: the best easy way, by far, to keep track of whether or not
you've seen a particular molecule is to use the SMILES.
-greg
On Fri, Jan 13, 2023 at 6:27 AM Eric Jonas <jo...@ericjonas.com> wrote:
> 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
>
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
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>
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