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Yakov Pechersky 0986d22c58 Deterministic kekulize, independent of atom and bond order (#9125) 
* Make kekulization deterministic

* Add tautomer order-independence regression (python)

* Adjust tautomer tests for deterministic kekulization

* Update graphmol wedged-bond kekulization checks

* SmilesParse: update aromatic bond index expectations

* SmilesParse: refresh cxsmilesTest expected files

* Depictor: update testDepictor expected MolBlocks

* Depictor: update depictorCatch expectations

* Depictor Wrap: update expected MolBlock for pyDepictor

* MarvinParse: update testMrvToMol expected outputs

* FileParsers: refresh testAtropisomers expected outputs

* FileParsers: update tests for deterministic kekulization

* MolDraw2D: refresh brittle bond assertions

* RascalMCES: update expected cluster size

* MinimalLib: make cffi wedging check order-independent

* documentation fix

* MinimalLib: update Kekulé bond table in aligned-coords test

* Hoist duplicated lambdas to TEST_CASE scope

* Remove unused originalWedges variable

* Remove redundant bounds check; clarify wedge-end preference

* Pre-sort allAtms by wedge-end + rank

* Use mol.atomNeighbors() for neighbor iteration

* Check inAllAtms before linear-scanning done

* Drop redundant optsV/wedgedOptsV sorts

* Remove unused Canon.h include

* Add canonical parameter to Kekulize; skip ranking during sanitization

* Test canonical re-kekulization preserves stereo across atom orderings

* MinimalLib: update Kekulé bond orders in invertedWedges

* Change Kekulize canonical default to false, expose in Python wrappers

* keep rank order, push_back

* Revert "RascalMCES: update expected cluster size"

This reverts commit a81bb39495.

* docstring change

* expose new flag to python wrapper

* document changes in ReleaseNotes.md

* revert minimallib test changes again

* canonical = true defaults

* Revert "revert minimallib test changes again"

This reverts commit 039e1d84da.

* Reapply "RascalMCES: update expected cluster size"

This reverts commit 7b83a7a3e8.

---------

Co-authored-by: greg landrum <greg.landrum@gmail.com>
2026-03-19 08:43:13 +01:00
..
AtropManyChirals.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.sdf.expected.sdf
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropManyChiralsEnhanced.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.sdf.expected.sdf
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropTest.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropTest.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
AtropTest.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropTest.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
atropWedgeError2.mol
Fix for kekuleAtrop wedge error (#7992)
2024-11-15 04:39:38 +01:00
atropWedgeError2.mol.expected.cxsmi
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
atropWedgeError.mol
Fix for kekuleAtrop wedge error (#7992)
2024-11-15 04:39:38 +01:00
atropWedgeError.mol.expected.cxsmi
Fix for kekuleAtrop wedge error (#7992)
2024-11-15 04:39:38 +01:00
atropWedgeTest.sdf
Wedge bond from atrop error (#7321)
2024-04-03 15:35:42 +02:00
atropWedgeTest.sdf.expected2.sdf
Wedge bond from atrop error (#7321)
2024-04-03 15:35:42 +02:00
atropWedgeTest.sdf.expected.cxsmi
Wedge bond from atrop error (#7321)
2024-04-03 15:35:42 +02:00
atropWedgeTest.sdf.expected.sdf
Wedge bond from atrop error (#7321)
2024-04-03 15:35:42 +02:00
atropWith3d_8602_allZ.mol
Fix for Issue 8602 (#8668)
2025-08-20 10:10:47 +02:00
atropWith3d_8602.mol
Fix for Issue 8602 (#8668)
2025-08-20 10:10:47 +02:00
BMS-986142_3d_chiral.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d_chiral.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d_chiral.sdf.expected.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d_chiral.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d_chiral.sdf.expectedArom.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.sdf.expectedArom.cxsmi
Fix for removing bad stereo indications from Atropisomer parsing (#7984)
2024-12-22 04:47:18 +01:00
BMS-986142_atrop1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop1.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.sdf.expectedArom.cxsmi
Fix for removing bad stereo indications from Atropisomer parsing (#7984)
2024-12-22 04:47:18 +01:00
BMS-986142_atrop2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop3.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop4.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop5.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop6.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop7.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop7.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop7.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop7.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop8.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop8.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop8.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop8.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atropBad2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
JDQ443_3d.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.sdf.expected.cxsmi
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
JDQ443_atropBad1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
macrocycle-5-meta-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-meta-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-meta-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-Cl-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-Cl-ortho-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-meta-Cl-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-Cl-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-Cl-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-Cl-ortho-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-meta-Cl-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-Cl-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-meta-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-meta-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-meta-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-ortho-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-5-ortho-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-hash.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-wedge.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-5-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-meta-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-meta-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-Cl-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-Cl-ortho-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-meta-Cl-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-Cl-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-Cl-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-Cl-ortho-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-meta-Cl-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-Cl-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-meta-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-meta-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-meta-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-ortho-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-6-ortho-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-hash.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-wedge.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-6-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-meta-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-meta-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-Cl-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-Cl-ortho-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-meta-Cl-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-Cl-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-Cl-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-Cl-ortho-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-meta-Cl-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-Cl-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-meta-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-meta-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-meta-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-ortho-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-7-ortho-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-hash.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-wedge.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-7-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-meta-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-meta-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-Cl-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-Cl-ortho-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-meta-Cl-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-Cl-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-Cl-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-Cl-ortho-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-meta-Cl-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-Cl-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-meta-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-meta-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-meta-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-ortho-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-8-ortho-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-hash.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-wedge.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-8-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-meta-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-meta-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-Cl-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-Cl-ortho-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-meta-Cl-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-Cl-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-Cl-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-Cl-ortho-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-meta-Cl-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-Cl-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-meta-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-meta-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-meta-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-broken-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-broken-hash.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-ortho-broken-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-broken-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-broken-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-broken-wedge.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
macrocycle-9-ortho-broken-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-broken-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-hash.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-hash.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-hash.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-hash.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-wedge.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-wedge.sdf.expected2.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-wedge.sdf.expected.cxsmi
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
macrocycle-9-ortho-wedge.sdf.expected.sdf
Include macrocycles in atropisomer calculation by not sanitizing them away (#7291)
2024-04-09 06:05:25 +02:00
Mrtx1719_3d.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_3d.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Mrtx1719_3d.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_3d.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.sdf.expected.cxsmi
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
Mrtx1719_atropBad1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_3d.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop1.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop3.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop4.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop5.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad1.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad2.sdf.expected.cxsmi
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
RP-6306_atropBad2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_3d.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.sdf.expected.cxsmi
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
Sotorasib_atropBad1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib.sdf.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ST-0023269.mol
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
sulfinamide-double-bond-O-R.mol
atropisomer bond atoms are checked explicitly for SP2 hybridization (#8974)
2025-12-29 18:04:40 +01:00
sulfinamide-single-bond-O-R.mol
atropisomer bond atoms are checked explicitly for SP2 hybridization (#8974)
2025-12-29 18:04:40 +01:00
sulfinamide-single-bond-O-S.mol
atropisomer bond atoms are checked explicitly for SP2 hybridization (#8974)
2025-12-29 18:04:40 +01:00
TestMultInSDF.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
TestMultInSDF.sdf_1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop1.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop1.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop3.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atropBad1.sdf.expected.cxsmi
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
ZM374979_atropBad1.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979.sdf.expected2.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00