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Properly testing the node ordering in test_featurizer.py #504

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DomInvivo opened this issue Jan 19, 2024 · 1 comment · Fixed by #521 · May be fixed by #519
Open

Properly testing the node ordering in test_featurizer.py #504

DomInvivo opened this issue Jan 19, 2024 · 1 comment · Fixed by #521 · May be fixed by #519
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@DomInvivo
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ASAP priority Major thing to do or fix bug Something isn't working
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Graphium 3.0

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@DomInvivo
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A new ordered=True option has been introduced to deal with an rdkit issue where the smiles where not re-ordered correctly.

  1. Document in Datamol that ordered=True is also useful when dealing with ordered smiles or molecules
  2. Properly test the re-ordering in test_featurizer.py
@DomInvivo DomInvivo added bug Something isn't working ASAP priority Major thing to do or fix labels Jan 19, 2024
@DomInvivo DomInvivo self-assigned this Jan 19, 2024
@DomInvivo DomInvivo mentioned this issue Jan 19, 2024
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@DomInvivo DomInvivo added this to the Graphium 2.0 milestone May 3, 2024
This was linked to pull requests Jul 16, 2024
Graphium 3.0 #519
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Reorder atoms in label data (Fixes 502) + documenting C++ #521
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@DomInvivo
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Issue is being fixed in PR #521 , and will be merged on the main with Graphium 3.0 in #519

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@DomInvivo