Rody Arantes 6f58d21f29 Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo (#9158) ...

* Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo

Add a new function that reconstructs molecules from InChI + AuxInfo strings,
restoring the original atom ordering and 2D/3D coordinates from the /N: and
/rC: AuxInfo layers. Includes comprehensive tests for round-tripping, stereo
preservation, coordinate restoration, edge cases, and multi-fragment molecules.

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>

* Update rdkit/Chem/UnitTestInchi.py

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

---------

Co-authored-by: Claude Opus 4.6 <noreply@anthropic.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2026-03-13 06:10:56 +01:00

..

inchi.py

Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo (#9158)

2026-03-13 06:10:56 +01:00

noinchi.py

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00