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Published 20 hours ago • verified publisher icon datamol-io

Draft: Reorder atoms in label data (Fixes 502)

Open ndickson-nvidia opened this issue 1 year ago • 0 comments

Changelogs

  • Reorder atoms in node-level and nodepair-level label data, when the same molecule appears in multiple tasks with different atom orders, to be consistent with the first task's atom order. This fixes https://github.com/datamol-io/graphium/pull/502

Checklist:

  • [x] _Was this PR discussed in an issue? #467
  • [ ] Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
  • [ ] Update the API documentation is a new function is added, or an existing one is deleted.
  • [ ] Write concise and explanatory changelogs above.
  • [ ] If possible, assign one of the following labels to the PR: feature, fix or test (or ask a maintainer to do it for you).

discussion related to that PR

ndickson-nvidia avatar Jul 22 '24 22:07 ndickson-nvidia