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Ricardo Rodriguez 9e301c15d6 Normalize rings (#9208) 
* normalize rings

* update tests

* update doctests

* update release notes
2026-04-01 05:37:02 +02:00
..
AtropCanon1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropCanon1.cxsmi.arom_expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropCanon1.cxsmi.kekule_expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropCanon2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropCanon2.cxsmi.arom_expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropCanon2.cxsmi.kekule_expected.cxsmi
Fix for kekuleAtrop wedge error (#7992)
2024-11-15 04:39:38 +01:00
AtropCanon3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropCanon3.cxsmi.arom_expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropCanon3.cxsmi.kekule_expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.cxsmi.expected.sdf
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
AtropManyChiralsEnhanced2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.cxsmi.expected.sdf
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
AtropManyChiralsEnhanced3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.cxsmi.expected.sdf
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
AtropManyChiralsEnhanced4.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.cxsmi.expected.sdf
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
AtropManyChiralsEnhanced.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.cxsmi.expected.sdf
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
BMS-986142_3d_chiral.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d_chiral.cxsmi.expected2.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d_chiral.cxsmi.expected3.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d_chiral.cxsmi.expected3D2.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d_chiral.cxsmi.expected3D.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d_chiral.cxsmi.expected.cxsmi
Stop writing so many atom properties to cxsmiles (#9002)
2025-12-13 04:35:57 +01:00
BMS-986142_3d_chiral.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d_chiral.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.cxsmi.expected3D2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.cxsmi.expected3D.cxsmi
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
BMS-986142_3d.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop1.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop2.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop3.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop4.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop4.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop5.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop5.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop6.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop6.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atropBad1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad1.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atropBad1.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atropBad2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atropBad2.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ChiralSpiro2.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
ChiralSpiro.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
Cubane.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Cubane.cxsmi.expected3D2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Cubane.cxsmi.expected3D.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
inorganic_stereo.smi
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
JDQ443_3d.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
JDQ443_3d.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
JDQ443_atrop1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.cxsmi.expected.sdf
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
JDQ443_atrop2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop4.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop4.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop4.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop4.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop4.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop4.cxsmi.expected.sdf
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
JDQ443_atropBad1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_3d.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_3d.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_3d.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_3d.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_3d.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Mrtx1719_3d.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Mrtx1719_atrop1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop1.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop2.cxsmi.expected.sdf
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
Mrtx1719_atrop3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop3.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop4.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop4.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop4.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop4.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop4.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atrop4.cxsmi.expected.sdf
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
Mrtx1719_atropBad1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Mrtx1719_atropBad1.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.cxsmi.expected3D.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.cxsmi.expected.sdf
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
RP-6306_atrop1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.cxsmi.expected.sdf
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
RP-6306_atrop2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop2.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop3.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop4.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop5.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop6.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop6.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop6.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop6.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop6.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop6.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad1.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad2.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomer.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomer.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomer.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomer.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomer.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomer.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomerArom.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomerArom.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomerArom.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomerArom.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomerArom.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomerArom.cxsmi.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ShortAtropisomerNoCoords.cxsmi
No coords atropisomers - fix smiles output of atrop wedges after reordering (#7418)
2024-05-07 17:06:33 +02:00
ShortAtropisomerNoCoords.cxsmi.expected2.cxsmi
No coords atropisomers - fix smiles output of atrop wedges after reordering (#7418)
2024-05-07 17:06:33 +02:00
ShortAtropisomerNoCoords.cxsmi.expected3.cxsmi
No coords atropisomers - fix smiles output of atrop wedges after reordering (#7418)
2024-05-07 17:06:33 +02:00
ShortAtropisomerNoCoords.cxsmi.expected.cxsmi
No coords atropisomers - fix smiles output of atrop wedges after reordering (#7418)
2024-05-07 17:06:33 +02:00
ShortAtropisomerNoCoords.cxsmi.expected.mrv
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
ShortAtropisomerNoCoords.cxsmi.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
Sotorasib_3d.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_3d.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop1.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop2.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop3.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop4.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop4.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop5.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atrop5.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atropBad1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.cxsmi.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atropBad2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_atropBad2.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ST-0023267_B.mol
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ST-0023268.mol
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
TestSmilesUniq.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
ZM374979_atrop1.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop1.cxsmi.expected2.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop1.cxsmi.expected3.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop1.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop1.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.cxsmi.expected2.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop2.cxsmi.expected3.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop2.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop2.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.cxsmi.expected2.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop3.cxsmi.expected3.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop3.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop3.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop4.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop4.cxsmi.expected2.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop4.cxsmi.expected3.cxsmi
Prefer wedging ring bonds around atropisomers (#7373)
2024-05-08 06:04:23 +02:00
ZM374979_atrop4.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop4.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop4.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atropBad1.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.cxsmi.expected2.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.cxsmi.expected3.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.cxsmi.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.cxsmi.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atropBad1.cxsmi.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00