rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00

Files

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

AvalonTools

Refactor iostreams includes (#8846 )

2025-10-08 16:08:01 +02:00

ChemDraw

Add suppresions for AppleClang and ChemDraw (#9147 )

2026-03-04 08:27:30 +01:00

CoordGen

style: apply readability-braces-around-statements (#8136 )

2026-02-09 12:10:50 +01:00

Eigen

Set default Eigen3 version to 3.4.0 (#8477 )