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InChI string support in ensure_mols#522

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StaniszewskiA merged 4 commits intomasterfrom
inchi-support
Mar 8, 2026
Merged

InChI string support in ensure_mols#522
StaniszewskiA merged 4 commits intomasterfrom
inchi-support

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@StaniszewskiA StaniszewskiA commented Mar 7, 2026

Changes

Call MolFromInchi from RDKit if an element of the input sequence to ensure_mols starts with "InChI=".

Checklist before requesting a review

  • Docstrings added/updated in public functions and classes
  • Tests added, reasonable test coverage (at least ~90%, make test-coverage)
  • Sphinx docs added/updated and render properly (make docs and see docs/_build/index.html)

@StaniszewskiA StaniszewskiA changed the title Inchi support InChI string support in ensure_mols Mar 7, 2026
@StaniszewskiA StaniszewskiA linked an issue Mar 7, 2026 that may be closed by this pull request
@StaniszewskiA StaniszewskiA requested a review from j-adamczyk March 8, 2026 08:45
@StaniszewskiA StaniszewskiA merged commit 8390014 into master Mar 8, 2026
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@StaniszewskiA StaniszewskiA deleted the inchi-support branch March 8, 2026 19:10
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Add automated InChI parsing

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