From ee9bfa5b929dacd6e6d83d1e176b353f081ae744 Mon Sep 17 00:00:00 2001 From: guchigow Date: Thu, 17 Oct 2024 18:30:48 +0500 Subject: [PATCH 1/2] Revert "Backmerge: #5685 - The diagonal bond in the molecule is displayed incorrect with ACS style (#5738)" This reverts commit 56841a263eac1699fa351c76db77df532cc9fa90. --- ...o-CDXML-specification-1-chromium-linux.png | Bin 10823 -> 8888 bytes ...o-CDXML-specification-2-chromium-linux.png | Bin 10823 -> 8888 bytes ...-to-CML-specification-2-chromium-linux.png | Bin 4358 -> 4317 bytes ...-to-CML-specification-1-chromium-linux.png | Bin 10823 -> 8888 bytes ...-to-KET-specification-1-chromium-linux.png | Bin 23174 -> 15729 bytes ...-be-save-to-MOL-v2000-1-chromium-linux.png | Bin 18408 -> 12859 bytes ...-be-save-to-MOL-v2000-2-chromium-linux.png | Bin 18396 -> 12869 bytes ...-be-save-to-MOL-v3000-1-chromium-linux.png | Bin 18408 -> 12859 bytes ...-be-save-to-MOL-v3000-2-chromium-linux.png | Bin 18440 -> 12869 bytes ...should-be-save-to-PNG-1-chromium-linux.png | Bin 21661 -> 14951 bytes ...should-be-save-to-PNG-2-chromium-linux.png | Bin 40544 -> 39717 bytes ...ld-be-save-to-RXN3000-2-chromium-linux.png | Bin 19645 -> 13356 bytes ...ld-be-save-to-RXN2000-2-chromium-linux.png | Bin 19529 -> 13356 bytes ...ld-be-save-to-RXN3000-1-chromium-linux.png | Bin 19678 -> 13378 bytes ...ld-be-save-to-RXN2000-1-chromium-linux.png | Bin 19678 -> 13378 bytes ...save-to-sdf-2000-file-1-chromium-linux.png | Bin 18408 -> 12859 bytes ...save-to-sdf-2000-file-2-chromium-linux.png | Bin 18406 -> 12869 bytes ...save-to-sdf-3000-file-1-chromium-linux.png | Bin 18408 -> 12859 bytes ...save-to-sdf-3000-file-2-chromium-linux.png | Bin 18440 -> 12869 bytes ...should-be-save-to-SVG-1-chromium-linux.png | Bin 10823 -> 8888 bytes ...should-be-save-to-SVG-2-chromium-linux.png | Bin 29044 -> 34003 bytes ...etting-after-clicking-2-chromium-linux.png | Bin 60210 -> 61485 bytes ...etting-after-clicking-3-chromium-linux.png | Bin 23174 -> 15729 bytes ...d-after-that-on-Reset-1-chromium-linux.png | Bin 19678 -> 13378 bytes ...d-after-that-on-Reset-2-chromium-linux.png | Bin 54126 -> 46952 bytes ...d-after-that-on-Reset-3-chromium-linux.png | Bin 52884 -> 45953 bytes ...d-after-that-on-Reset-4-chromium-linux.png | Bin 22759 -> 22579 bytes .../layout-with-dif-elements-acs-style.cdxml | 88 +++---- .../layout-with-dif-elements-acs-style.cml | 38 +-- ...layout-with-diagonally-arrow-acs-style.ket | 240 +++++++++--------- .../adenosine-triphosphate-acs-style.mol | 64 ++--- .../adenosine-triphosphate-acs-style.mol | 64 ++--- .../layout-with-long-molecule-acs-style.rxn | 80 +++--- .../layout-with-long-molecule-acs-style.rxn | 74 +++--- ...adenosine-triphosphate-acs-style-v2000.sdf | 64 ++--- ...adenosine-triphosphate-acs-style-v3000.sdf | 64 ++--- packages/ketcher-react/src/constants.ts | 2 +- 37 files changed, 389 insertions(+), 389 deletions(-) diff --git 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zC~{Oxw_do^yRxJ1C)5Xgi#CiBYmCoN;Jp4R0z7k!e!P2g#8Qo6OUtz8eU-?k={%04 z8&~2fGiENT7o1ug?y8iQkSJm|nK!$o5W9X+!F;e)o|umzSpLtM_}`!Zoq>O6;NKbe zcLx6dpMj19b=Dr9iw;Jgujk>&WyI1^>jzYC7j;=FV^kAvor@dAS!Tx$N=m6ib - - + + 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, 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a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn index 5ff94ada21..6a1566261c 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn @@ -1,23 +1,23 @@ $RXN - -INDIGO- 1015240958 + -INDIGO- 1010241427 2 1 $MOL - -INDIGO-10152409582D + -INDIGO-10102414272D 10 9 0 0 1 0 0 0 0 0999 V2000 - 3.9113 -8.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7773 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6434 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5094 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3754 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2414 -8.6875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2414 -9.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1075 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1075 -7.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9735 -8.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2479 -16.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1139 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9800 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8460 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7120 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5780 -17.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 24.5780 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4441 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4441 -15.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3101 -17.4605 0.0000 O 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 @@ -30,17 +30,17 @@ $MOL M END $MOL - -INDIGO-10152409582D + -INDIGO-10102414272D 8 8 0 0 0 0 0 0 0 0999 V2000 - 12.4462 -8.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4462 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3122 -9.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3122 -7.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5801 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1782 -8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1782 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0442 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8983 -17.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8983 -16.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7644 -18.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7644 -16.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0323 -16.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6304 -17.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6304 -16.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4964 -16.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 @@ -52,27 +52,27 @@ $MOL M END $MOL - -INDIGO-10152409582D + -INDIGO-10102414272D 18 17 0 0 0 0 0 0 0 0999 V2000 - 19.0169 -9.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0169 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8830 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7490 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6150 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4810 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3471 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2131 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0791 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0791 -7.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1509 -8.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9451 -8.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2131 -9.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8830 -7.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7490 -9.6875 0.0000 N 0 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, From 9d9d40f5b4d709ccac5635619b8618888c015bca Mon Sep 17 00:00:00 2001 From: guchigow Date: Fri, 18 Oct 2024 00:26:54 +0500 Subject: [PATCH 2/2] fix: tests --- ketcher-autotests/README.md | 1 + .../RNA-Builder/rna-library.spec.ts | 8 -------- ...h-J-ambiguous-peptide-1-chromium-linux.png | Bin 8066 -> 11029 bytes ...e-J-ambiguous-monomer-1-chromium-linux.png | Bin 16859 -> 19608 bytes ...ous-DNA-and-RNA-bases-1-chromium-linux.png | Bin 18451 -> 26242 bytes ...of-ambiguous-DNA-base-1-chromium-linux.png | Bin 25103 -> 28983 bytes 6 files changed, 1 insertion(+), 8 deletions(-) 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/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. 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