graphium icon indicating copy to clipboard operation
graphium copied to clipboard

Published 20 hours ago • verified publisher icon datamol-io

Properly testing the node ordering in `test_featurizer.py`

Open DomInvivo opened this issue 1 year ago • 1 comments

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 avatar Jan 19 '24 14:01 DomInvivo

Issue is being fixed in PR #521 , and will be merged on the main with Graphium 3.0 in #519

DomInvivo avatar Sep 23 '24 19:09 DomInvivo