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T022: Missing import GetMorganFingerprintAsBitVect #289

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Tracked by #296
, #309
...
mbackenkoehler opened this issue Dec 6, 2022 · 2 comments · Fixed by #296
Closed
Tracked by #296
, #309
...

T022: Missing import GetMorganFingerprintAsBitVect #289

mbackenkoehler opened this issue Dec 6, 2022 · 2 comments · Fixed by #296

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@mbackenkoehler
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T022 is missing the import of

from rdkit.Chem.rdMolDescriptors import GetMorganFingerprintAsBitVect

which is used in smiles_to_fp.
@dominiquesydow dominiquesydow mentioned this issue Dec 27, 2022
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@dominiquesydow dominiquesydow changed the title Missing import in T022 T022: Missing import GetMorganFingerprintAsBitVect Dec 27, 2022
@dominiquesydow
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dominiquesydow commented Dec 30, 2022 •
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Thanks for spotting this!

TODO: We are using

from rdkit.Chem.AllChem import GetMorganFingerprintAsBitVect

in T007 --- check which of these two imports we should go for.

@dominiquesydow
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from rdkit.Chem.AllChem import GetMorganFingerprintAsBitVect

still seems to be the default import, while

from rdkit.Chem.rdMolDescriptors import GetMorganFingerprintAsBitVect

is useful for advanced usage, see:
https://www.rdkit.org/docs/GettingStartedInPython.html#morgan-fingerprints-circular-fingerprints

@dominiquesydow dominiquesydow mentioned this issue Dec 30, 2022
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@dominiquesydow dominiquesydow linked a pull request Dec 30, 2022 that will close this issue
Base branch for CI/env fixes #296
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Base branch for CI/env fixes volkamerlab/teachopencadd
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@dominiquesydow @mbackenkoehler