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rdkit/Code/GraphMol/MarvinParse/test_data
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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
..
145323811.mol
Bad radical values are now ignored for MRV generation (#8130)
2024-12-21 13:55:26 +01:00
145323811.mol.expected.cxsmi
Bad radical values are now ignored for MRV generation (#8130)
2024-12-21 13:55:26 +01:00
145323811.mol.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
145323811.mol.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
153944501_original_structure.mol
ScsrHbondMrvError (#8646)
2025-09-29 17:30:50 +02:00
AlexRxn.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
AlexRxn.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
AlexRxn.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
AnyBond.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
AnyBond.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
AnyBond.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
aspirin.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
aspirin.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
aspirin.mrv.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
aspirineSynthesisWithAttributes.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
aspirineSynthesisWithAttributes.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
aspirineSynthesisWithAttributes.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
AtropEnhancedStereo.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropEnhancedStereo.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropEnhancedStereo.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropEnhancedStereo.mrv.nosan.expected.mrv
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropEnhancedStereo.mrv.nosan.expected.sdf
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropManyChirals.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChirals.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced2.mrv.nosan.expected.sdf
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropManyChiralsEnhanced3.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced3.mrv.nosan.expected.sdf
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropManyChiralsEnhanced4.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced4.mrv.nosan.expected.mrv
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropManyChiralsEnhanced4.mrv.nosan.expected.sdf
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
AtropManyChiralsEnhanced.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
AtropManyChiralsEnhanced.mrv.nosan.expected.sdf
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
BadReactionSign.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
BadReactionSign.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BadReactionSign.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BadRxn.rxn
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
BadRxn.rxn.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
badWedgeError.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
badWedgeError.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
badWedgeError.sdf.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
badWedgeError.sdf.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
BigMacrocycle.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
BigMacrocycle.expected.smi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
BMS-986142_3d_chiral.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d_chiral.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d_chiral.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d_chiral.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d_chiral.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
BMS-986142_3d.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_3d.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_3d.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop1.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop2.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop3.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop3.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop3.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop4.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop4.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop4.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop5.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop5.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop5.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop6.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop6.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop6.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop7.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop7.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop7.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop7.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop7.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop8.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop8.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop8.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atrop8.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atrop8.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atropBad2.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BMS-986142_atropBad2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
BMS-986142_atropBad2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
bondArray_node.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
bondArray_node.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
bondArray_node.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
BondTypes.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
BondTypes.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
BondTypes.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest.sdf.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest.sdf.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ChiralTest.sdf.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
cisBenzene.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
cisBenzene.mrv.expected.mrv
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
cisBenzene.mrv.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
condition_coordinates_mpoint.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
condition_coordinates_mpoint.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
condition_coordinates_mpoint.mrv.expected.rxn
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
copolymer_sgroup.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
copolymer_sgroup.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
copolymer_sgroup.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
CrossedDoubleBondWithChiralNbr2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CrossedDoubleBondWithChiralNbr2.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CrossedDoubleBondWithChiralNbr2.sdf.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CrossedDoubleBondWithChiralNbr2.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CrossedDoubleBondWithChiralNbr.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CrossedDoubleBondWithChiralNbr.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CrossedDoubleBondWithChiralNbr.sdf.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CrossedDoubleBondWithChiralNbr.sdf.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Cubane.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Cubane.mrv.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Cubane.mrv.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CubaneNoWedges.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
CubaneWedges.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
data_sgroup_empty_field_data.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
data_sgroup_empty_field_data.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
data_sgroup_empty_field_data.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
data_sgroup_no_fieldname.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
data_sgroup_no_fieldname.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
data_sgroup_no_fieldname.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DataSgroup.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DataSgroup.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DataSgroup.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DataSgroupMissingUnitsDisplayed.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DataSgroupMissingUnitsDisplayed.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DataSgroupMissingUnitsDisplayed.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DativeBond.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DativeBond.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DativeBond.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
DoubleBondChain.expected.smi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.sdf.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.sdf.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
DoubleBondChain.sdf.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupCOP_SUP.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupCOP_SUP.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupCOP_SUP.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupDAT_SUP.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupDAT_SUP.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupDAT_SUP.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_MUL2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_MUL2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_MUL2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_MUL.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_MUL.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_MUL.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_SUP.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_SUP.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMUL_SUP.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMULTICENTER_SUP.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMULTICENTER_SUP.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupMULTICENTER_SUP.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSRU_SUP.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSRU_SUP.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSRU_SUP.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSGroupSUP_MUL.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSGroupSUP_MUL.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSGroupSUP_MUL.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_MULTICENTER.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_MULTICENTER.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_MULTICENTER.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_SUP2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_SUP2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_SUP2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_SUP.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUP_SUP.mrv.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
EmbeddedSgroupSUP_SUP.mrv.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
EmbeddedSgroupSUPEXP_SUP2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUPEXP_SUP2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUPEXP_SUP2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUPEXP_SUP.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUPEXP_SUP.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmbeddedSgroupSUPEXP_SUP.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmptyMol.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmptyMol.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmptyMol.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
emptyOneLineAtomList.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
emptyOneLineAtomList.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
emptyOneLineAtomList.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmptyRxn.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmptyRxn.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
EmptyRxn.mrv.expected.rxn
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
FalseAtropisomer.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
FalseAtropisomer.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
FalseAtropisomer.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
FalseAtropisomer.mrv.nosan.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
FalseAtropisomer.mrv.nosan.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
FalseChiral.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
FalseChiral.mrv.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
FalseChiral.mrv.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
FalseChiral.mrv.nosan.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
FalseChiral.mrv.nosan.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
FalseChiral.mrv.nosan.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
FalseChiral.mrv.nosan.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
GenericSgroup.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
GenericSgroup.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
GenericSgroup.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
JDQ443_3d.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
JDQ443_3d.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
JDQ443_3d.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_3d.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.mrv.expected2.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.mrv.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atrop3.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
JDQ443_atropBad1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
lostStereoAnd.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
lostStereoAnd.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
lostStereoAnd.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
lostStereoAnd.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
lostStereoAnd.sdf.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
lostStereoAnd.sdf.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
lostStereoAnd.sdf.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin01.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin01.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin01.mrv.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin02.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin02.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin02.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin03.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin03.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin03.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin04.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin04.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin04.mrv.expected.rxn
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin05.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin05.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin05.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin06.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin06.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin06.mrv.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin07.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin07.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin07.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin08.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin08.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin08.mrv.expected.rxn
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin09.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin09.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin09.mrv.expected.rxn
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin10.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin10.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin10.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin11.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin11.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin11.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin12.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
marvin12.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
marvin12.mrv.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
MarvinBadMissingAtomID.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadMissingBondOrder.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadMissingMolID.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadMissingSruID.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadMissingSruMolID.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadMissingSruRole.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadMissingSruTitle.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSruAtomRef.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSruConnect.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSruID.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSruRole.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadStereoGroupsAbs.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSupAttachAtom.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSupAttachBond.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSupAttachOrder.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSupMissingAttachBond.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadSupMissingAttachOrder.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadX2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinBadY2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinMissingX2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinMissingX2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinMissingX2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinMissingY2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinMissingY2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinMissingY2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinNoCoords.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinNoCoords.mrv.expected.mrv
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
MarvinNoCoords.mrv.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
MarvinOldSuperGroupTest.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinOldSuperGroupTest.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
MarvinOldSuperGroupTest.mrv.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
MarvinStereoGroupsAbs.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinStereoGroupsAbs.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinStereoGroupsAbs.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinStereoGroupsZeros.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinStereoGroupsZeros.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MarvinStereoGroupsZeros.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
modification_sgroup.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
modification_sgroup.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
modification_sgroup.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MonomerSgroup.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MonomerSgroup.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MonomerSgroup.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
mrtx1719_3d.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_3d.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
mrtx1719_3d.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
mrtx1719_3d.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_3d.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop1.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop1.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop2.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop2.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop3.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop3.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop3.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop3.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atrop3.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atropBad1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atropBad1.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atropBad1.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atropBad1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrtx1719_atropBad1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
mrvValence_value.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
mrvValence_value.mrv.expected.mrv
Sanitize number of radical electrons in case of invalid value assigned by CXSMILES (#6842)
2024-01-23 06:21:26 +01:00
mrvValence_value.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
mrvValenceZero.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
mrvValenceZero.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
mrvValenceZero.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
MulticenterSgroup.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MulticenterSgroup.mrv.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
MulticenterSgroup.mrv.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
MultipleSgroup.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MultipleSgroup.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MultipleSgroup.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MultipleSgroupParentInMiddleOfAtomBlock.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MultipleSgroupParentInMiddleOfAtomBlock.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
MultipleSgroupParentInMiddleOfAtomBlock.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Na_Mg_Al_OH.expected.sdf
Moving towards getting all tests to pass when using the new stereo code (#8409)
2025-04-15 14:00:32 +02:00
Na_Mg_Al_OH.expected.smi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
NewChiralTest2.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTest2.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest2.nosan.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTest2.nosan.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest2AllChiral.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTest2AllChiral.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest2AllChiral.nosan.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTest2AllChiral.nosan.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTest.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.mrv.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTest.mrv.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTest.mrv.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.mrv.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.mrv.nosan.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTest.mrv.nosan.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTest.nosan.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTest.nosan.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.sdf.expected.cxsmi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.sdf.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.sdf.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.sdf.nosan.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
NewChiralTest.sdf.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTest.sdf.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.mrv.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestAllChiral.mrv.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestAllChiral.mrv.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.mrv.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.mrv.nosan.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestAllChiral.mrv.nosan.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestAllChiral.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.sdf.expected.cxsmi
Fixes #8689 (#8738)
2025-09-03 12:15:09 +02:00
NewChiralTestAllChiral.sdf.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.sdf.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.sdf.nosan.expected.cxsmi
Fixes #8689 (#8738)
2025-09-03 12:15:09 +02:00
NewChiralTestAllChiral.sdf.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestAllChiral.sdf.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTestNoChiral.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.mrv.noreapply.chiral.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestNoChiral.mrv.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestNoChiral.mrv.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestNoChiral.mrv.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.mrv.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.mrv.nosan.noreapply.expected.mrv
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestNoChiral.mrv.nosan.noreapply.expected.sdf
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
NewChiralTestNoChiral.nosan.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
NewChiralTestNoChiral.nosan.expected.smi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.sdf.expected.cxsmi
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.sdf.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.sdf.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.sdf.nosan.expected.cxsmi
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
NewChiralTestNoChiral.sdf.nosan.expected.mrv
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
NewChiralTestNoChiral.sdf.nosan.expected.sdf
Fixes for canonicalization, and stereochemistry (#6743)
2023-11-06 07:40:23 +01:00
nonProprietary.mol
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
nonProprietary.mol.expected.cxsmi
CXSMILES: do not add separators for unserializable Substance Groups (#9048)
2026-01-27 12:35:18 +01:00
nonProprietary.mol.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
nonProprietary.mol.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
O_Mg_Si.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
O_Mg_Si.expected.smi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Pb.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Pb.expected.smi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
precision.mrv.expected.mrv
Custom decimal precision (#7229)
2024-03-17 06:03:03 +01:00
ProblemShort.mol
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ProblemShort.mol.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ProblemShort.mol.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ProblemShort.mol.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
radical_value.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
radical_value.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
radical_value.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
RadicalTests.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
RadicalTests.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
RadicalTests.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
RgroupBad.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
RgroupBad.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
RgroupBad.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
rnaTest.mol
ScsrHbondMrvError (#8646)
2025-09-29 17:30:50 +02:00
RP-6306_3d.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_3d.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_3d.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_3d.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop1.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop2.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop3.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop3.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop3.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop4.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop4.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop4.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop5.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atrop5.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atrop5.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad1.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad2.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RP-6306_atropBad2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RP-6306_atropBad2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
RxnNoCoords.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
RxnNoCoords.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
RxnNoCoords.mrv.expected.rxn
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
rxnStereoMarkedCrossed.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
rxnStereoMarkedCrossed.mrv.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sgroup_MUL_ParentInMiddle.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sgroup_MUL_ParentInMiddle.sdf.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sgroup_MUL_ParentInMiddle.sdf.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sgroup_MUL_ParentInMiddle.sdf.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SgroupExpanded.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SgroupExpanded.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SgroupExpanded.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SgroupMultAttach.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SgroupMultAttach.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SgroupMultAttach.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SimpleWiggleDoubleBond.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
SimpleWiggleDoubleBond.sdf.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SimpleWiggleDoubleBond.sdf.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
SimpleWiggleDoubleBond.sdf.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Smiles1.expected.sdf
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
Smiles1.expected.smi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SnCl2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SnCl2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SnCl2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SnH2Cl2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SnH2Cl2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SnH2Cl2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sotorasib_3d.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_3d.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Sotorasib_3d.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_3d.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop3.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop4.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atrop5.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.mrv.noReapply.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.mrv.noReapply.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sotorasib_atropBad2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Sparse2.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse2.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse2.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse3.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse3.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse3.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
Sparse.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SquiggleBond.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
SquiggleBond.expected.smi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
StarAtom.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
StarAtom.sdf.expected.cxsmi
CXSMILES: do not add separators for unserializable Substance Groups (#9048)
2026-01-27 12:35:18 +01:00
StarAtom.sdf.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
StarAtom.sdf.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
TestBond1.mol
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
TestBond1.mol.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
TestBond1.mol.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
TestBond1.mol.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
triphenylphosphine.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
triphenylphosphine.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
triphenylphosphine.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
UnitsError.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
UnitsError.sdf.expected.cxsmi
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
UnitsError.sdf.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
UnitsError.sdf.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
valenceLessThanDrawn.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
valenceLessThanDrawn.mrv.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
valenceLessThanDrawn.mrv.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
vendor839.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
vendor839.sdf.expected.cxsmi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
vendor839.sdf.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
vendor839.sdf.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
Vendor839.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Vendor839.expected.smi
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
WigglyAndCrossed.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
WigglyAndCrossed.mrv.expected.mrv
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
WigglyAndCrossed.mrv.expected.sdf
Add support for Marvin files (#6575)
2023-09-01 04:50:34 +02:00
ZM374979_atrop1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop1.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop1.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop2.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop2.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop2.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop3.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atrop3.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atrop3.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.mrv.noReapply.expected.mrv
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atropBad1.mrv.noReapply.expected.sdf
Deterministic kekulize, independent of atom and bond order (#9125)
2026-03-19 08:43:13 +01:00
ZM374979_atropBad1.mrv.nosan.expected.mrv
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
ZM374979_atropBad1.mrv.nosan.expected.sdf
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00