Dear Eric,
Sure, if fingerprints are not stable over time, some people who check
things very
carefully (as you did) will have some surprises.
This being said, you should probably be using InChI keys, if you want a
hash
for each molecule.
Regards,
F.
On 13/01/2023 06:37, Eric Jonas wrote:
H
Yes, if you don't care about stereochemistry, you need to do a
Chem.RemoveStereochemistry() prior to your comparison. But if you do care
about stereochemistry, "CC=CC(C)(O)CF" and "C/C=C/[C@](C)(O)CF" are indeed
different molecular specifications.
As for fingerprints, I believe that most fingerpri
>
> 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.
>
Though as a caveat with SMILES, be aware of issues about partial chirality
and E/Z isomerization specification. "CC=CC(C)(O)CF" is not the same SMILES
as "C/C=
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 notic
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
p
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