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Implementation of atropisomer recognition & encoding#198

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cm-beilstein wants to merge 8 commits intodevfrom
atropisomers
Draft

Implementation of atropisomer recognition & encoding#198
cm-beilstein wants to merge 8 commits intodevfrom
atropisomers

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@cm-beilstein cm-beilstein commented Feb 19, 2026

In its current state the InChI doesn't recognize and encode atropisomers. Therefore, the current PR is about implementing routines that automatically identify the atoms and rotatable bonds that define the pivots of atropisomers. Furthermore, those atoms are then encoded in the InChI string according to task group https://iupac.org/project/2019-017-2-800/ .

Examples:
current InChI:
InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
new InChI:
InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H/t11-/m0/s1 or
InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H/t11-,12-/m1/s1

  • Add description
  • Add examples with expected output
  • Add molecule dataset (if anyone has good examples for testing, please forward them to me @cm-beilstein or any other member of the InChI developer team. Alternatively, they can be directly uploaded via the "Report"-button in the web demo (https://iupac-inchi.github.io/InChI-Web-Demo/). Thanks.)

@cm-beilstein cm-beilstein added enhancement New feature or request feature labels Feb 19, 2026
@cm-beilstein cm-beilstein marked this pull request as draft February 19, 2026 12:20
@cm-beilstein cm-beilstein linked an issue Feb 19, 2026 that may be closed by this pull request
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Implementation of atropisomerism

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