diff --git a/ketcher-autotests/README.md b/ketcher-autotests/README.md index 021b93f2bf..024bad6990 100644 --- a/ketcher-autotests/README.md +++ b/ketcher-autotests/README.md @@ -143,6 +143,7 @@ Run this command in the directory "ketcher-autotests" - `npm run docker:test file_name:N` run specific test in a file (N - line on which test starts) - `npm run report` show report - `npm run docker:update` update all snapshots +- `npm run docker:update file_name:N` update specific test in a file (N - line on which test starts) - `npm run docker:update:test -- "test_title"` update only 1 snapshot with test_title ### Known issues diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/CDXML-Files/cdxml-files.spec.ts-snapshots/Tests-for-API-setMolecule-getMolecule-The-ACS--8d70e--and-it-should-be-save-to-CDXML-specification-1-chromium-linux.png 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b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SVG_Files/svg-files.spec.ts-snapshots/Saving-in-svg-files-The-ACS-setting-is-applied-click-on-layout-and-it-should-be-save-to-SVG-2-chromium-linux.png index ca8f234d16..dd92760148 100644 Binary files a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SVG_Files/svg-files.spec.ts-snapshots/Saving-in-svg-files-The-ACS-setting-is-applied-click-on-layout-and-it-should-be-save-to-SVG-2-chromium-linux.png and b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SVG_Files/svg-files.spec.ts-snapshots/Saving-in-svg-files-The-ACS-setting-is-applied-click-on-layout-and-it-should-be-save-to-SVG-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts index e5fc038486..ea7b56aab9 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts @@ -1718,31 +1718,23 @@ test.describe('RNA Library', () => { testDescription: "1. Search 'J' ambiguous peptide", SearchString: 'J', ResultMonomerLocationTab: MonomerLocationTabs.PEPTIDES, - shouldFail: true, - issueNumber: 'https://github.com/epam/ketcher/issues/5564', }, { testDescription: "2. Search 'Leucine' as component of ambiguous peptide (should be J ambiguous monomer)", SearchString: 'Leucine', ResultMonomerLocationTab: MonomerLocationTabs.PEPTIDES, - shouldFail: true, - issueNumber: 'https://github.com/epam/ketcher/issues/5564', }, { testDescription: "3. Search 'W' ambiguous DNA and RNA bases", SearchString: 'W', ResultMonomerLocationTab: MonomerLocationTabs.BASES, - shouldFail: true, - issueNumber: 'https://github.com/epam/ketcher/issues/5564', }, { testDescription: "4. Search 'Thymine' as component of ambiguous DNA base", SearchString: 'Thymine', ResultMonomerLocationTab: MonomerLocationTabs.BASES, - shouldFail: true, - issueNumber: 'https://github.com/epam/ketcher/issues/5564', }, ]; diff --git a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-1-Search-J-ambiguous-peptide-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-1-Search-J-ambiguous-peptide-1-chromium-linux.png index 6f2423b549..1d6250f49b 100644 Binary files a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-1-Search-J-ambiguous-peptide-1-chromium-linux.png and b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-1-Search-J-ambiguous-peptide-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-2-Sea-984f0-guous-peptide-should-be-J-ambiguous-monomer-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-2-Sea-984f0-guous-peptide-should-be-J-ambiguous-monomer-1-chromium-linux.png index d3d5604e39..c412ac434c 100644 Binary files a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-2-Sea-984f0-guous-peptide-should-be-J-ambiguous-monomer-1-chromium-linux.png and b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-2-Sea-984f0-guous-peptide-should-be-J-ambiguous-monomer-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-3-Search-W-ambiguous-DNA-and-RNA-bases-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-3-Search-W-ambiguous-DNA-and-RNA-bases-1-chromium-linux.png index 63525f24cf..63ba5a9878 100644 Binary files a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-3-Search-W-ambiguous-DNA-and-RNA-bases-1-chromium-linux.png and b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts-snapshots/RNA-Library-Search-ambiguous-monomers-3-Search-W-ambiguous-DNA-and-RNA-bases-1-chromium-linux.png differ diff --git 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files a/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-1-chromium-linux.png and b/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-2-chromium-linux.png b/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-2-chromium-linux.png index 260d90b8a7..753759ea34 100644 Binary files a/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-2-chromium-linux.png and b/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-3-chromium-linux.png b/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-3-chromium-linux.png index cec0f3d0b5..2af12687db 100644 Binary files a/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-3-chromium-linux.png and b/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-3-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-4-chromium-linux.png b/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-4-chromium-linux.png index a4950fbb1f..0efbd04de9 100644 Binary files a/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-4-chromium-linux.png and b/ketcher-autotests/tests/Settings/ACS Style/acs-style-settings.spec.ts-snapshots/ACS-Style-Settings-Verify-default-settings-after-clicking-ACS-Style-button-and-after-that-on-Reset-4-chromium-linux.png differ diff --git a/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml b/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml index 3c978668c9..8a28555bf8 100644 --- a/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml +++ b/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml @@ -18,107 +18,107 @@ - - + + OH 2 - - + + OH 2 - - + + NH 3 - - + + NH 3 - - + + H - - + + H - - + + FH - - + + FH - - + + FH - - + + FH - - + + Br - - + + Br - - + + Br - - + + Br - - + + Br - - + + Br @@ -130,22 +130,22 @@ - - - + + + - - - - - - - - - + + + + + + + + + diff --git a/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml b/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml index 203d8ab039..f30f0eb04d 100644 --- a/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml +++ b/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml @@ -4,32 +4,32 @@ - + - + - + - + - - - - - - + + + + + + @@ -44,29 +44,29 @@ - + - + - + - + - - - + + + @@ -78,12 +78,12 @@ - + - + diff --git a/ketcher-autotests/tests/test-data/KET/layout-with-diagonally-arrow-acs-style.ket b/ketcher-autotests/tests/test-data/KET/layout-with-diagonally-arrow-acs-style.ket index 4556f7781e..7d7072a57c 100644 --- a/ketcher-autotests/tests/test-data/KET/layout-with-diagonally-arrow-acs-style.ket +++ b/ketcher-autotests/tests/test-data/KET/layout-with-diagonally-arrow-acs-style.ket @@ -22,13 +22,13 @@ "mode": "open-angle", "pos": [ { - "x": 20.39935898604507, - "y": -8.475000107288361, + "x": 36.3423226156613, + "y": -17.289473809693988, "z": 0 }, { - "x": 22.55935710719267, - "y": -8.475000107288361, + "x": 38.675649819881215, + "y": -17.289473809693988, "z": 0 } ] @@ -37,8 +37,8 @@ { "type": "plus", "location": [ - 9.444533415774455, - -8.475000107288361, + 25.271941574859266, + -17.289473809693988, 0 ], "prop": {} @@ -53,16 +53,16 @@ { "label": "N", "location": [ - 7.154910707196581, - -7.553899855371505, + 22.924540523890922, + -16.368373560978192, 0 ] }, { "label": "C", "location": [ - 6.946999005851815, - -8.532047257956995, + 22.716628823268707, + -17.34652096016437, 0 ], "stereoLabel": "abs" @@ -70,104 +70,104 @@ { "label": "C", "location": [ - 5.9959423576422335, - -8.841063920204888, + 21.76557217836429, + -17.655537621338347, 0 ] }, { "label": "C", "location": [ - 5.252797708800601, - -8.171933030855701, + 21.02242753210528, + -16.986406734314563, 0 ] }, { "label": "C", "location": [ - 5.357326658054029, - -7.1774116385459354, + 21.126956480995442, + -15.991885345461018, 0 ] }, { "label": "N", "location": [ - 4.4437812938280175, - -6.770674664685049, + 20.213411119944237, + -15.585148373013649, 0 ] }, { "label": "C", "location": [ - 3.7746504044788285, - -7.513819313526682, + 19.54428023292045, + -16.32829301927266, 0 ] }, { "label": "C", "location": [ - 4.274650455226702, - -8.379844732200466, + 20.044280281930696, + -17.194318434936783, 0 ] }, { "label": "C", "location": [ - 3.7746504044788285, - -9.245869927356864, + 19.54428023292045, + -18.06034362708352, 0 ] }, { "label": "C", "location": [ - 2.774650451994673, - -9.245869927356864, + 18.544280283911554, + -18.06034362708352, 0 ] }, { "label": "C", "location": [ - 2.2746504384996973, - -8.379844583188875, + 18.04428027215421, + -17.194318285925192, 0 ] }, { "label": "C", "location": [ - 2.774650451994673, - -7.513819015503499, + 18.544280283911554, + -16.32829272124948, 0 ] }, { "label": "C", "location": [ - 7.690143058647082, - -9.201177923788796, + 23.459772873481352, + -18.015651623670767, 0 ] }, { "label": "O", "location": [ - 7.482231357302316, - -10.179325549891674, + 23.251861172859133, + -18.993799246374326, 0 ] }, { "label": "O", "location": [ - 8.641200004879845, - -8.89216059098874, + 24.41082981640895, + -17.706634291944624, 0 ] } @@ -288,8 +288,8 @@ } ], "stereoFlagPosition": { - "x": 8.641200004879845, - "y": 5.770674664685049, + "x": 24.41082981640895, + "y": 14.585148373013649, "z": 0 } }, @@ -299,16 +299,16 @@ { "label": "O", "location": [ - 14.816955613745757, - -8.937923987899948, + 30.702142104507512, + -17.752397688696792, 0 ] }, { "label": "C", "location": [ - 15.62597292278789, - -9.525709300418375, + 31.511159410738102, + -18.340182999172516, 0 ], "stereoLabel": "abs" @@ -316,8 +316,8 @@ { "label": "C", "location": [ - 15.316956260539998, - -10.476765799616366, + 31.202142749564118, + -19.291239495065337, 0 ], "stereoLabel": "abs" @@ -325,16 +325,16 @@ { "label": "C", "location": [ - 14.31695615904425, - -10.476765501593183, + 30.20214265154363, + -19.291239197042156, 0 ] }, { "label": "C", "location": [ - 14.007939496796357, - -9.525709151406783, + 29.893125990369654, + -18.340182850160925, 0 ], "stereoLabel": "abs" @@ -342,176 +342,176 @@ { "label": "O", "location": [ - 15.904741424046833, - -11.285782810635316, + 31.78992791102825, + -20.100256503272742, 0 ] }, { "label": "C", "location": [ - 16.577030465067022, - -9.21669248915889, + 32.462216949712065, + -18.031166188986944, 0 ] }, { "label": "O", "location": [ - 16.78494216641179, - -8.238545235584992, + 32.67012865033428, + -17.05301893881236, 0 ] }, { "label": "N", "location": [ - 13.056883146609957, - -9.216691893112523, + 28.94206964348842, + -18.031165592940578, 0 ] }, { "label": "C", "location": [ - 11.247865736072077, - -7.3996099752407485, + 27.133052239237344, + -16.214083681383634, 0 ] }, { "label": "N", "location": [ - 11.74786578681995, - -6.533584407555372, + 27.633051692201224, + 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35.73121177578565, + -15.147822301162197, 0 ] } @@ -725,8 +725,8 @@ } ], "stereoFlagPosition": { - "x": 19.846025302501214, - "y": 4.6642174039414055, + "x": 35.73121177578565, + "y": 13.47869111611523, "z": 0 } }, @@ -736,64 +736,64 @@ { "label": "N", "location": [ - 23.97871516632917, - -8.97500023254203, + 40.15278622443259, + -17.789473933210026, 0 ] }, { "label": "C", "location": [ - 23.97871516632917, - -7.975000280057875, + 40.15278622443259, + -16.78947398420113, 0 ] }, { "label": "C", "location": [ - 24.84474192610728, - -9.475000283289903, + 41.01881298120102, + -18.28947398222027, 0 ] }, { "label": "N", "location": [ - 24.84474192610728, - -7.475000229310002, + 41.01881298120102, + -16.289473935190887, 0 ] }, { "label": "O", "location": [ - 23.112690790736526, - -7.474999931286819, + 39.2867618518496, + -16.289473637167706, 0 ] }, { "label": "C", "location": [ - 25.710766301699923, - -8.97500023254203, + 41.88483735378401, + -17.789473933210026, 0 ] }, { "label": "C", 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a/ketcher-autotests/tests/test-data/Molfiles-V2000/adenosine-triphosphate-acs-style.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/adenosine-triphosphate-acs-style.mol index 3c3fe2ab80..fd64feb9e6 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/adenosine-triphosphate-acs-style.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/adenosine-triphosphate-acs-style.mol @@ -1,38 +1,38 @@ null - Ketcher 101524 9532D 1 1.00000 0.00000 0 + Ketcher 101124 9442D 1 1.00000 0.00000 0 31 33 0 0 1 0 0 0 0 0999 V2000 - 12.7398 -8.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1465 -9.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4034 -10.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5374 -10.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7453 -9.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5079 -11.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1247 -10.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7938 -9.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0761 -8.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 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a/ketcher-autotests/tests/test-data/Molfiles-V3000/adenosine-triphosphate-acs-style.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/adenosine-triphosphate-acs-style.mol @@ -1,41 +1,41 @@ - -INDIGO-10152409562D + -INDIGO-10112413482D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 33 0 0 0 M V30 BEGIN ATOM -M V30 1 O 12.7398 -8.99478 0.0 0 -M V30 2 C 13.1465 -9.90833 0.0 0 CFG=1 -M V30 3 C 12.4034 -10.5775 0.0 0 CFG=1 -M V30 4 C 11.5374 -10.0775 0.0 0 -M V30 5 C 11.7453 -9.09931 0.0 0 CFG=2 -M V30 6 O 12.5079 -11.572 0.0 0 -M V30 7 C 14.1247 -10.1162 0.0 0 -M V30 8 O 14.7938 -9.3731 0.0 0 -M V30 9 N 11.0761 -8.35617 0.0 0 -M V30 10 C 10.418 -5.87802 0.0 0 -M V30 11 N 11.2841 -5.37802 0.0 0 -M V30 12 C 12.1501 -5.87802 0.0 0 -M V30 13 N 12.1501 -6.87802 0.0 0 -M V30 14 C 11.2841 -7.37802 0.0 0 -M V30 15 N 9.67489 -7.54715 0.0 0 -M V30 16 C 10.418 -6.87802 0.0 0 -M V30 17 C 10.0816 -8.4607 0.0 0 -M V30 18 N 9.55201 -5.37802 0.0 0 -M V30 19 O 10.6238 -10.4842 0.0 0 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0 0 0 0 0 0 0 0 0 0 0 - 21.6150 -7.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4810 -9.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3471 -7.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5847 -18.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5847 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4507 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3167 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1827 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0488 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.9148 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.7808 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.6468 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.6468 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7186 -16.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 42.5129 -17.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.7808 -18.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4507 -15.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3167 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1827 -15.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0488 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.9148 -15.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn index 6dae36849c..db29526210 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn @@ -1,22 +1,22 @@ $RXN V3000 - -INDIGO- 1015240959 + -INDIGO- 1011241344 M V30 COUNTS 2 1 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 10 9 0 0 0 M V30 BEGIN ATOM -M V30 1 N 3.9113 -8.1875 0.0 0 -M V30 2 C 4.77733 -8.6875 0.0 0 -M V30 3 C 5.64335 -8.1875 0.0 0 -M V30 4 C 6.50938 -8.6875 0.0 0 -M V30 5 C 7.3754 -8.1875 0.0 0 -M V30 6 C 8.24143 -8.6875 0.0 0 CFG=2 -M V30 7 N 8.24143 -9.6875 0.0 0 -M V30 8 C 9.10746 -8.1875 0.0 0 -M V30 9 O 9.10746 -7.1875 0.0 0 -M V30 10 O 9.97348 -8.6875 0.0 0 +M V30 1 N 20.2479 -16.9605 0.0 0 +M V30 2 C 21.1139 -17.4605 0.0 0 +M V30 3 C 21.98 -16.9605 0.0 0 +M V30 4 C 22.846 -17.4605 0.0 0 +M V30 5 C 23.712 -16.9605 0.0 0 +M V30 6 C 24.578 -17.4605 0.0 0 CFG=2 +M V30 7 N 24.578 -18.4605 0.0 0 +M V30 8 C 25.4441 -16.9605 0.0 0 +M V30 9 O 25.4441 -15.9605 0.0 0 +M V30 10 O 26.3101 -17.4605 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 @@ -36,14 +36,14 @@ M V30 END CTAB M V30 BEGIN CTAB M V30 COUNTS 8 8 0 0 0 M V30 BEGIN ATOM -M V30 1 N 12.4462 -8.9375 0.0 0 -M V30 2 C 12.4462 -7.9375 0.0 0 -M V30 3 C 13.3122 -9.4375 0.0 0 -M V30 4 N 13.3122 -7.4375 0.0 0 -M V30 5 O 11.5801 -7.4375 0.0 0 -M V30 6 C 14.1782 -8.9375 0.0 0 -M V30 7 C 14.1782 -7.9375 0.0 0 -M V30 8 O 15.0442 -7.4375 0.0 0 +M V30 1 N 28.8983 -17.7105 0.0 0 +M V30 2 C 28.8983 -16.7105 0.0 0 +M V30 3 C 29.7644 -18.2105 0.0 0 +M V30 4 N 29.7644 -16.2105 0.0 0 +M V30 5 O 28.0323 -16.2105 0.0 0 +M V30 6 C 30.6304 -17.7105 0.0 0 +M V30 7 C 30.6304 -16.7105 0.0 0 +M V30 8 O 31.4964 -16.2105 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 @@ -61,24 +61,24 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 18 17 0 0 0 M V30 BEGIN ATOM -M V30 1 C 19.0169 -9.6875 0.0 0 -M V30 2 C 19.0169 -8.6875 0.0 0 -M V30 3 C 19.883 -8.1875 0.0 0 -M V30 4 C 20.749 -8.6875 0.0 0 -M V30 5 C 21.615 -8.1875 0.0 0 -M V30 6 C 22.481 -8.6875 0.0 0 -M V30 7 C 23.3471 -8.1875 0.0 0 -M V30 8 C 24.2131 -8.6875 0.0 0 -M V30 9 C 25.0791 -8.1875 0.0 0 -M V30 10 C 25.0791 -7.1875 0.0 0 -M V30 11 O 18.1509 -8.1875 0.0 0 -M V30 12 O 25.9451 -8.6875 0.0 0 -M V30 13 O 24.2131 -9.6875 0.0 0 -M V30 14 O 19.883 -7.1875 0.0 0 -M V30 15 N 20.749 -9.6875 0.0 0 -M V30 16 N 21.615 -7.1875 0.0 0 -M V30 17 N 22.481 -9.6875 0.0 0 -M V30 18 N 23.3471 -7.1875 0.0 0 +M V30 1 C 35.5847 -18.4605 0.0 0 +M V30 2 C 35.5847 -17.4605 0.0 0 +M V30 3 C 36.4507 -16.9605 0.0 0 +M V30 4 C 37.3167 -17.4605 0.0 0 +M V30 5 C 38.1827 -16.9605 0.0 0 +M V30 6 C 39.0488 -17.4605 0.0 0 +M V30 7 C 39.9148 -16.9605 0.0 0 +M V30 8 C 40.7808 -17.4605 0.0 0 +M V30 9 C 41.6468 -16.9605 0.0 0 +M V30 10 C 41.6468 -15.9605 0.0 0 +M V30 11 O 34.7186 -16.9605 0.0 0 +M V30 12 O 42.5129 -17.4605 0.0 0 +M V30 13 O 40.7808 -18.4605 0.0 0 +M V30 14 O 36.4507 -15.9605 0.0 0 +M V30 15 N 37.3167 -18.4605 0.0 0 +M V30 16 N 38.1827 -15.9605 0.0 0 +M V30 17 N 39.0488 -18.4605 0.0 0 +M V30 18 N 39.9148 -15.9605 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 diff --git a/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v2000.sdf b/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v2000.sdf index b272a88fad..7f8f1dc725 100644 --- a/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v2000.sdf +++ b/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v2000.sdf @@ -1,38 +1,38 @@ - -INDIGO-10152410012D + -INDIGO-10112413522D 31 33 0 0 1 0 0 0 0 0999 V2000 - 12.7398 -8.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1465 -9.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.4034 -10.5775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.5374 -10.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7453 -9.0993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.5079 -11.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1247 -10.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7938 -9.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0761 -8.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4180 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2841 -5.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1501 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1501 -6.8780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2841 -7.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6749 -7.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4180 -6.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0816 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5520 -5.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6238 -10.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7720 -9.5810 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4214 -10.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6935 -10.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4411 -8.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4192 -9.0458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0687 -9.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3408 -10.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0884 -8.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0665 -8.5105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3755 -9.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7357 -7.7674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0447 -8.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0820 -17.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4888 -18.7228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 28.7456 -19.3919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 27.8796 -18.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0875 -17.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 28.8502 -20.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4669 -18.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1361 -18.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4184 -17.1706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7603 -14.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6263 -14.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4923 -14.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4923 -15.6925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6263 -16.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0171 -16.3616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7603 -15.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4239 -17.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.8943 -14.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9661 -19.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1142 -18.3955 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7637 -19.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0357 -19.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7833 -17.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7615 -17.8603 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4109 -18.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6830 -18.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4306 -17.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4088 -17.3250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7178 -18.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0779 -16.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3869 -17.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v3000.sdf b/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v3000.sdf index db56a48d4f..d24d084fda 100644 --- a/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v3000.sdf +++ b/ketcher-autotests/tests/test-data/SDF/adenosine-triphosphate-acs-style-v3000.sdf @@ -1,41 +1,41 @@ - -INDIGO-10152410002D + -INDIGO-10112413502D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 33 0 0 0 M V30 BEGIN ATOM -M V30 1 O 12.7398 -8.99478 0.0 0 -M V30 2 C 13.1465 -9.90833 0.0 0 CFG=1 -M V30 3 C 12.4034 -10.5775 0.0 0 CFG=1 -M V30 4 C 11.5374 -10.0775 0.0 0 -M V30 5 C 11.7453 -9.09931 0.0 0 CFG=2 -M V30 6 O 12.5079 -11.572 0.0 0 -M V30 7 C 14.1247 -10.1162 0.0 0 -M V30 8 O 14.7938 -9.3731 0.0 0 -M V30 9 N 11.0761 -8.35617 0.0 0 -M V30 10 C 10.418 -5.87802 0.0 0 -M V30 11 N 11.2841 -5.37802 0.0 0 -M V30 12 C 12.1501 -5.87802 0.0 0 -M V30 13 N 12.1501 -6.87802 0.0 0 -M V30 14 C 11.2841 -7.37802 0.0 0 -M V30 15 N 9.67489 -7.54715 0.0 0 -M V30 16 C 10.418 -6.87802 0.0 0 -M V30 17 C 10.0816 -8.4607 0.0 0 -M V30 18 N 9.55201 -5.37802 0.0 0 -M V30 19 O 10.6238 -10.4842 0.0 0 -M V30 20 P 15.772 -9.58101 0.0 0 -M V30 21 O 16.4214 -10.3414 0.0 0 -M V30 22 O 15.6935 -10.5779 0.0 0 -M V30 23 O 16.4411 -8.83786 0.0 0 -M V30 24 P 17.4192 -9.04578 0.0 0 -M V30 25 O 18.0687 -9.80618 0.0 0 -M V30 26 O 17.3408 -10.0427 0.0 0 -M V30 27 O 18.0884 -8.30263 0.0 0 -M V30 28 P 19.0665 -8.51055 0.0 0 -M V30 29 O 19.3755 -9.4616 0.0 0 -M V30 30 O 19.7357 -7.7674 0.0 0 -M V30 31 O 20.0447 -8.71846 0.0 0 +M V30 1 O 29.082 -17.8093 0.0 0 +M V30 2 C 29.4888 -18.7228 0.0 0 CFG=1 +M V30 3 C 28.7456 -19.3919 0.0 0 CFG=1 +M V30 4 C 27.8796 -18.8919 0.0 0 +M V30 5 C 28.0875 -17.9138 0.0 0 CFG=2 +M V30 6 O 28.8502 -20.3865 0.0 0 +M V30 7 C 30.4669 -18.9307 0.0 0 +M V30 8 O 31.1361 -18.1876 0.0 0 +M V30 9 N 27.4184 -17.1706 0.0 0 +M V30 10 C 26.7603 -14.6925 0.0 0 +M V30 11 N 27.6263 -14.1925 0.0 0 +M V30 12 C 28.4923 -14.6925 0.0 0 +M V30 13 N 28.4923 -15.6925 0.0 0 +M V30 14 C 27.6263 -16.1925 0.0 0 +M V30 15 N 26.0171 -16.3616 0.0 0 +M V30 16 C 26.7603 -15.6925 0.0 0 +M V30 17 C 26.4239 -17.2752 0.0 0 +M V30 18 N 25.8943 -14.1925 0.0 0 +M V30 19 O 26.9661 -19.2987 0.0 0 +M V30 20 P 32.1142 -18.3955 0.0 0 +M V30 21 O 32.7637 -19.1559 0.0 0 +M V30 22 O 32.0357 -19.3924 0.0 0 +M V30 23 O 32.7833 -17.6523 0.0 0 +M V30 24 P 33.7615 -17.8603 0.0 0 +M V30 25 O 34.4109 -18.6207 0.0 0 +M V30 26 O 33.683 -18.8572 0.0 0 +M V30 27 O 34.4306 -17.1171 0.0 0 +M V30 28 P 35.4088 -17.325 0.0 0 +M V30 29 O 35.7178 -18.2761 0.0 0 +M V30 30 O 36.0779 -16.5819 0.0 0 +M V30 31 O 36.3869 -17.5329 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 diff --git a/packages/ketcher-react/src/constants.ts b/packages/ketcher-react/src/constants.ts index c70703e757..f79a91d146 100644 --- a/packages/ketcher-react/src/constants.ts +++ b/packages/ketcher-react/src/constants.ts @@ -44,7 +44,7 @@ export const ACS_STYLE_DEFAULT_SETTINGS = { reactionComponentMarginSize: 1.6, reactionComponentMarginSizeUnit: 'pt', imageResolution: '600', - bondLength: 30, + bondLength: 14.4, bondLengthUnit: 'pt', bondSpacing: 18, bondThickness: 0.6,