From 0ec317255e2f8daa3acc8f27805fbb54ab91734d Mon Sep 17 00:00:00 2001 From: Nikita Date: Thu, 14 Sep 2023 19:17:06 +0300 Subject: [PATCH 1/6] Autotests: updated playwright version (#3313) * updated playwright version * - updated snapshots; - updated testing files * fixed waitForLoad * - updated snapshots * - updated snapshots; - updated tested files * - deleted unused import * fixed failed tests --------- Co-authored-by: Mikhail Zhirnov --- ketcher-autotests/Dockerfile | 2 +- ketcher-autotests/package.json | 4 +- .../opening-inchi-files-1-chromium-linux.png | Bin 12327 -> 12113 bytes .../opening-molfile-1-chromium-linux.png | Bin 19971 -> 19894 bytes .../opening-rnx-files-1-chromium-linux.png | Bin 19681 -> 19925 bytes .../opening-smi-files-1-chromium-linux.png | Bin 12114 -> 12159 bytes ...les-opening-cdx-files-1-chromium-linux.png | Bin 7830 -> 6010 bytes ...-files-from-clipboard-1-chromium-linux.png | Bin 8347 -> 8398 bytes ...dx-files-with-R-group-1-chromium-linux.png | Bin 13183 -> 13109 bytes ...L-for-some-structures-1-chromium-linux.png | Bin 12512 -> 12573 bytes ...L---CML-for-structure-1-chromium-linux.png | Bin 8013 -> 8021 bytes .../Open-And-Save-Files/InChi/InChi.spec.ts | 1 + ...ins-some-triple-bonds-1-chromium-linux.png | Bin 7529 -> 7546 bytes ...ins-some-double-bonds-1-chromium-linux.png | Bin 15494 -> 15627 bytes ...ith-single-bonds-only-1-chromium-linux.png | Bin 7110 -> 7112 bytes ...r-multiple-structures-1-chromium-linux.png | Bin 12850 -> 12839 bytes ...ith-single-bonds-only-1-chromium-linux.png | Bin 10666 -> 10584 bytes ...ing---Fused-structure-1-chromium-linux.png | Bin 13983 -> 14087 bytes ...ing---Spiro-structure-1-chromium-linux.png | Bin 9583 -> 10075 bytes ...ture-with-stereobonds-1-chromium-linux.png | Bin 38689 -> 38805 bytes ...s-without-stereobonds-1-chromium-linux.png | Bin 17830 -> 17608 bytes ...Groups-with-Fragments-1-chromium-linux.png | Bin 16462 -> 16720 bytes ...kush-files-1-2---open-1-chromium-linux.png | Bin 15626 -> 15609 bytes ...properties-1-2---open-1-chromium-linux.png | Bin 16069 -> 16243 bytes ...breviation-1-2---open-1-chromium-linux.png | Bin 10742 -> 9682 bytes ...ochemistry-1-2---open-1-chromium-linux.png | Bin 38135 -> 38052 bytes ...ached-data-1-2---open-1-chromium-linux.png | Bin 13865 -> 13767 bytes ...ochemistry-1-2---open-1-chromium-linux.png | Bin 35439 -> 35194 bytes ...h-R-Groups-1-2---open-1-chromium-linux.png | Bin 16432 -> 16693 bytes ...eteroatoms-1-2---open-1-chromium-linux.png | Bin 9151 -> 9091 bytes ...h-RBC-SUB-UNC-queries-1-chromium-linux.png | Bin 14093 -> 13777 bytes ...nput-InChi-string-1-3-1-chromium-linux.png | Bin 10666 -> 10584 bytes ...nput-InChi-string-2-3-1-chromium-linux.png | Bin 10666 -> 10584 bytes ...nput-InChi-string-3-3-1-chromium-linux.png | Bin 8387 -> 8389 bytes ...le---Input-rxn-string-1-chromium-linux.png | Bin 19681 -> 19050 bytes ...s-opening-inchi-files-1-chromium-linux.png | Bin 12327 -> 12113 bytes ...ats-opening-rxn-files-1-chromium-linux.png | Bin 19681 -> 19925 bytes ...ats-opening-smi-files-1-chromium-linux.png | Bin 12114 -> 12159 bytes ...eteroatoms-1-2---open-1-chromium-linux.png | Bin 15144 -> 15149 bytes ...breviation-1-2---open-1-chromium-linux.png | Bin 20410 -> 18894 bytes ...ins-Rgroup-1-2---open-1-chromium-linux.png | Bin 11434 -> 11350 bytes ...nd-place-it-on-canvas-1-chromium-linux.png | Bin 8857 -> 8841 bytes ...nd-place-it-on-canvas-1-chromium-linux.png | Bin 8884 -> 8893 bytes ...and-expanded-function-1-chromium-linux.png | Bin 8227 -> 6423 bytes ...XML-by-Open-Structure-1-chromium-linux.png | Bin 13107 -> 13102 bytes ...l-file-with-structure-1-chromium-linux.png | Bin 12572 -> 12660 bytes ...ure-in-another-editor-1-chromium-linux.png | Bin 15486 -> 15517 bytes ...tMolecule-Paste-CDXML-1-chromium-linux.png | Bin 15486 -> 15517 bytes ...ile---Save-cdxml-file-1-chromium-linux.png | Bin 10778 -> 9021 bytes ...h-reagent-above-arrow-2-chromium-linux.png | Bin 12241 -> 12033 bytes ...s-abs-stereochemistry-2-chromium-linux.png | Bin 37342 -> 37201 bytes ...s-Trans-configuration-2-chromium-linux.png | Bin 17955 -> 18133 bytes ...-alias-and-pseudoatom-2-chromium-linux.png | Bin 9355 -> 9274 bytes ...-contains-Heteroatoms-2-chromium-linux.png | Bin 9153 -> 9127 bytes ...-that-contains-Sgroup-2-chromium-linux.png | Bin 23632 -> 23805 bytes ...ontains-attached-data-2-chromium-linux.png | Bin 13899 -> 13698 bytes ...of-different-features-2-chromium-linux.png | Bin 22292 -> 22412 bytes ...arrows-and-structures-1-chromium-linux.png | Bin 41003 -> 41003 bytes ...arrows-and-structures-2-chromium-linux.png | Bin 17989 -> 18095 bytes ...rcle-inside-the-cycle-1-chromium-linux.png | Bin 24229 -> 24208 bytes ...rcle-inside-the-cycle-1-chromium-linux.png | Bin 24184 -> 24174 bytes ...rcle-inside-the-cycle-1-chromium-linux.png | Bin 24237 -> 24208 bytes ...rcle-inside-the-cycle-1-chromium-linux.png | Bin 29333 -> 29336 bytes ...rcle-inside-the-cycle-1-chromium-linux.png | Bin 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...lected-query-features-1-chromium-linux.png | Bin 38613 -> 39194 bytes ...d-the-ABS-Chiral-Flag-1-chromium-linux.png | Bin 17450 -> 17706 bytes ...ol-dropdown-UI-dialog-1-chromium-linux.png | Bin 29648 -> 28158 bytes ...e-correct-automapping-2-chromium-linux.png | Bin 51194 -> 51201 bytes .../plus-and-arrows-tools.spec.ts | 1 - ...ws---Saving-open-file-1-chromium-linux.png | Bin 12025 -> 11801 bytes ...ol---Saving-open-file-1-chromium-linux.png | Bin 11711 -> 11581 bytes ...formats-open-cml-file-1-chromium-linux.png | Bin 8299 -> 8367 bytes ...rmats-open-cxsmi-file-1-chromium-linux.png | Bin 11787 -> 11657 bytes ...formats-open-smi-file-1-chromium-linux.png | Bin 11787 -> 11657 bytes ...tion-arrows-open-file-1-chromium-linux.png | Bin 11897 -> 11705 bytes ...formats-open-cml-file-1-chromium-linux.png | Bin 8304 -> 8370 bytes ...rmats-open-cxsmi-file-1-chromium-linux.png | Bin 11787 -> 11657 bytes ...formats-open-smi-file-1-chromium-linux.png | Bin 11787 -> 11657 bytes ...e-and-below-one-arrow-1-chromium-linux.png | Bin 11720 -> 12045 bytes ...h-multistep-reactions-1-chromium-linux.png | Bin 12861 -> 12855 bytes ...agent-NH3-above-arrow-1-chromium-linux.png | Bin 11878 -> 10668 bytes ...board-in-CDXML-format-1-chromium-linux.png | Bin 11899 -> 10671 bytes ...e-in-RXN-V2000-format-1-chromium-linux.png | Bin 11475 -> 12575 bytes ...e-in-RXN-V3000-format-1-chromium-linux.png | Bin 11835 -> 13147 bytes ...d-in-RXN-V2000-format-1-chromium-linux.png | Bin 17086 -> 16743 bytes ...d-in-RXN-V3000-format-1-chromium-linux.png | Bin 17338 -> 16808 bytes ...aylight-SMARTS-format-1-chromium-linux.png | Bin 17454 -> 17545 bytes ...aylight-SMARTS-format-1-chromium-linux.png | Bin 17199 -> 17279 bytes ...aylight-SMARTS-format-1-chromium-linux.png | Bin 10489 -> 10428 bytes ...aylight-SMILES-format-1-chromium-linux.png | Bin 18405 -> 18510 bytes ...xtended-SMILES-format-1-chromium-linux.png | Bin 18406 -> 18510 bytes ...aylight-SMILES-format-1-chromium-linux.png | Bin 17428 -> 17596 bytes ...xtended-SMILES-format-1-chromium-linux.png | Bin 18405 -> 18510 bytes ...agent-NH3-above-arrow-1-chromium-linux.png | Bin 12111 -> 11407 bytes ...agent-NH3-above-arrow-1-chromium-linux.png | Bin 12562 -> 12250 bytes ...agent-HCl-below-arrow-1-chromium-linux.png | Bin 16280 -> 16143 bytes ...agent-HCl-below-arrow-1-chromium-linux.png | Bin 17338 -> 16808 bytes ...tachment-point-dialog-1-chromium-linux.png | Bin 23774 -> 23930 bytes ...-and-Save-as-rxn-file-1-chromium-linux.png | Bin 14152 -> 14633 bytes ...ave-as-mol-file-V3000-1-chromium-linux.png | Bin 14147 -> 14142 bytes ...re-with-R-Group-label-1-chromium-linux.png | Bin 19316 -> 19309 bytes ...with-R-Group-features-1-chromium-linux.png | Bin 14627 -> 14767 bytes ...d-save-it-as-cml-file-1-chromium-linux.png | Bin 9390 -> 9430 bytes ...modal-and-press-Apply-1-chromium-linux.png | Bin 9602 -> 9602 bytes ...modal-and-press-Apply-1-chromium-linux.png | Bin 10327 -> 10324 bytes ...ion-saved-as-rxn-file-1-chromium-linux.png | Bin 35773 -> 35803 bytes ...ion-saved-as-mol-file-1-chromium-linux.png | Bin 10609 -> 10608 bytes ...ount---Representation-1-chromium-linux.png | Bin 11170 -> 11580 bytes ...formation-as-mol-file-1-chromium-linux.png | Bin 10011 -> 9977 bytes ...formation-as-mol-file-1-chromium-linux.png | Bin 11266 -> 11299 bytes ...formation-as-mol-file-1-chromium-linux.png | Bin 10345 -> 10381 bytes ...ough-Label-Edit-modal-1-chromium-linux.png | Bin 10171 -> 10172 bytes .../functional-groups.spec.ts | 2 +- ...ded-functional-groups-1-chromium-linux.png | Bin 7935 -> 6997 bytes ...after-hover-over-text-1-chromium-linux.png | Bin 10500 -> 10493 bytes ...ge-to-template-window-1-chromium-linux.png | Bin 50331 -> 50340 bytes ...name-field-validation-1-chromium-linux.png | Bin 57294 -> 57311 bytes ...eld-length-validation-1-chromium-linux.png | Bin 57501 -> 57513 bytes .../mixed-and-stereo-marks-expected.cdxml | 20 ++-- .../CDXML/stereo-and-structure-expected.cdxml | 20 ++-- .../CDXML/stereo-or-structure-expected.cdxml | 24 ++--- .../CML/aromatic-benzene-cml-expected.cml | 48 ++++----- ...all-possible-atoms-properties-expected.mol | 2 +- .../aromatic-benzene-v2000-expected.mol | 50 ++++----- .../Molfiles-V2000/attached-data-expected.mol | 2 +- .../benzene-and-cyclopentadiene-expected.mol | 2 +- .../benzene-with-charge-expected.mol | 2 +- .../benzene-with-three-atoms-expected.mol | 2 +- .../aromatic-benzene-rxnv3000-expected.rxn | 62 +++++------ .../aromatic-benzene-v3000-expected.mol | 50 ++++----- .../atom-properties-V3000-expected.mol | 26 ++--- .../attached-data-V3000-expected.mol | 22 ++-- .../r1-several-structures-V3000-expected.mol | 54 +++++----- .../aromatic-benzene-rxnv2000-expected.rxn | 66 ++++++------ ...all-possible-atoms-properties-expected.rxn | 52 ++++----- ...ene-arrow-benzene-reagent-nh3-expected.rxn | 2 +- .../SDF/sdf-v2000-to-open-expected.sdf | 24 ++--- .../SDF/sdf-v3000-to-open-expected.sdf | 24 ++--- .../tests/test-data/V2000-abs-expected.mol | 2 +- .../tests/test-data/V3000-abs-expected.mol | 100 +++++++++--------- .../chain-with-attachment-points-expected.mol | 2 +- ...n-with-attachment-points-expectedV3000.mol | 18 ++-- ...th-data-s-group-partstructure-expected.cml | 14 +-- .../test-data/chain-with-isotope-expected.mol | 16 +-- .../chain-with-name-and-value-expected.mol | 2 +- .../chain-with-r-group-V3000-expected.rxn | 34 +++--- .../test-data/chain-with-r-group-expected.rxn | 40 +++---- .../chain-with-radicals-expected.mol | 20 ++-- .../chain-with-rection-flags-expected.mol | 16 +-- .../chain-with-ring-bond-count-expected.mol | 20 ++-- ...chain-with-substitution-count-expected.mol | 2 +- .../test-data/chain-with-valence-expected.mol | 2 +- .../tests/test-data/cml-1945-expected.cml | 10 +- .../tests/test-data/cml-1946-expected.cml | 30 +++--- .../test-data/heteroatoms-V3000-expected.mol | 20 ++-- .../tests/test-data/heteroatoms-expected.mol | 20 ++-- .../test-data/heteroatoms-expectedV2000.rxn | 52 ++++----- .../tests/test-data/ketcher (4)-expected.mol | 36 +++---- .../tests/test-data/markush-expected.mol | 30 +++--- .../test-data/mdl-rxnfile-v2000-expected.rxn | 8 +- .../test-data/mdl-rxnfile-v3000-expected.rxn | 2 +- .../mol-1848-to-compare-expectedV2000.mol | 2 +- .../test-data/mol_1855_to_open-expected.mol | 56 +++++----- .../multiple-group-data-expected.mol | 2 +- .../one-structure-with-abs-flag-expected.mol | 50 ++++----- .../test-data/r-group-V3000-expectedV3000.rxn | 20 ++-- ...llkind-attachment-points-expectedV3000.mol | 2 +- .../reaction-with-arrow-and-plus-expected.rxn | 40 +++---- ...tion-with-arrow-and-plus-expectedV3000.rxn | 2 +- .../rxn-1849-to-compare-expectedV2000.rxn | 6 +- .../test-data/sec-butyl-abr-expectedV2000.rxn | 72 ++++++------- .../test-data/sec_butyl_abr-expected.mol | 2 +- .../sec_butyl_abr_V3000-expected.mol | 22 ++-- .../tests/test-data/spiro-expected.mol | 54 +++++----- .../test-data/sru-polymer-data-expected.mol | 2 +- ...ucture-with-stereo-bonds-expectedV3000.mol | 2 +- .../superatom-all-chain-expected.mol | 2 +- .../three-structure-enantiomer-expected.mol | 2 +- .../common/loaders/waitForLoad/waitForLoad.ts | 4 +- .../tests/utils/files/readFile.ts | 15 +-- .../tests/utils/selectors/templateModal.ts | 3 +- package-lock.json | 64 +++++------ .../ui/dialog/template/TemplateTable.tsx | 1 + .../modal/components/document/Save/Save.jsx | 1 - 197 files changed, 744 insertions(+), 742 deletions(-) diff --git a/ketcher-autotests/Dockerfile b/ketcher-autotests/Dockerfile index e2608e0525..1107e22676 100644 --- a/ketcher-autotests/Dockerfile +++ b/ketcher-autotests/Dockerfile @@ -1,6 +1,6 @@ FROM node:18-alpine -FROM mcr.microsoft.com/playwright:v1.36.0-jammy +FROM mcr.microsoft.com/playwright:v1.37.0-jammy WORKDIR /app diff --git a/ketcher-autotests/package.json b/ketcher-autotests/package.json index d88b2ea2e8..bdeac19ab2 100644 --- a/ketcher-autotests/package.json +++ b/ketcher-autotests/package.json @@ -8,7 +8,7 @@ "test": "npx playwright test", "test:debug": "npx playwright test --debug", "test:update": "npx playwright test --update-snapshots", - "test:trace": "npx playwright test --trace on --grep @check", + "test:trace": "npx playwright test --trace on", "check:code": "npm run check:types && npm run check:lint", "check:types": "tsc --noEmit", "check:lint": "eslint .", @@ -24,7 +24,7 @@ "author": "Nitvex", "license": "ISC", "devDependencies": { - "@playwright/test": "^1.36.1", + "@playwright/test": "1.37.0", "eslint": "^8.44.0", "lint-staged": "^13.1.2", "prettier": "2.8.4" diff --git a/ketcher-autotests/tests/Examples/ketcher-files.spec.ts-snapshots/opening-inchi-files-1-chromium-linux.png b/ketcher-autotests/tests/Examples/ketcher-files.spec.ts-snapshots/opening-inchi-files-1-chromium-linux.png index 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a/ketcher-autotests/tests/Reactions/Reaction-tools/Plus-and-Arrow-tools/plus-and-arrows-tools.spec.ts +++ b/ketcher-autotests/tests/Reactions/Reaction-tools/Plus-and-Arrow-tools/plus-and-arrows-tools.spec.ts @@ -735,7 +735,6 @@ test.describe('Plus and Arrows tools ', () => { * Test case: Test case: EPMLSOPKET - 16947 * Description: All Arrows should have correct tooltip */ - await selectLeftPanelButton(LeftPanelButton.ArrowOpenAngleTool, page); await selectLeftPanelButton(LeftPanelButton.ArrowOpenAngleTool, page); const button = page.getByTestId(id).first(); diff --git a/ketcher-autotests/tests/Reactions/Reaction-tools/Plus-and-Arrow-tools/plus-and-arrows-tools.spec.ts-snapshots/Plus-and-Arrows-tools-Multiple-Non-default-Reaction-Arrows---Saving-open-file-1-chromium-linux.png b/ketcher-autotests/tests/Reactions/Reaction-tools/Plus-and-Arrow-tools/plus-and-arrows-tools.spec.ts-snapshots/Plus-and-Arrows-tools-Multiple-Non-default-Reaction-Arrows---Saving-open-file-1-chromium-linux.png 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b/ketcher-autotests/tests/test-data/CDXML/mixed-and-stereo-marks-expected.cdxml index b5bddc9176..56bf1f42c1 100644 --- a/ketcher-autotests/tests/test-data/CDXML/mixed-and-stereo-marks-expected.cdxml +++ b/ketcher-autotests/tests/test-data/CDXML/mixed-and-stereo-marks-expected.cdxml @@ -48,19 +48,19 @@ OH - + - - - - - - + + + + + + O @@ -69,13 +69,13 @@ OH - - + + NH 2 - + diff --git a/ketcher-autotests/tests/test-data/CDXML/stereo-and-structure-expected.cdxml b/ketcher-autotests/tests/test-data/CDXML/stereo-and-structure-expected.cdxml index a7d992317e..67a234acb0 100644 --- a/ketcher-autotests/tests/test-data/CDXML/stereo-and-structure-expected.cdxml +++ b/ketcher-autotests/tests/test-data/CDXML/stereo-and-structure-expected.cdxml @@ -23,18 +23,18 @@ OH - - + + OH - - + + OH - - + + OH @@ -48,10 +48,10 @@ OH - - - - + + + + diff --git a/ketcher-autotests/tests/test-data/CDXML/stereo-or-structure-expected.cdxml b/ketcher-autotests/tests/test-data/CDXML/stereo-or-structure-expected.cdxml index e6f831458a..ff6d422d43 100644 --- a/ketcher-autotests/tests/test-data/CDXML/stereo-or-structure-expected.cdxml +++ b/ketcher-autotests/tests/test-data/CDXML/stereo-or-structure-expected.cdxml @@ -18,23 +18,23 @@ - - + + OH - - + + OH - - + + OH - - + + OH @@ -48,10 +48,10 @@ OH - - - - + + + + diff --git a/ketcher-autotests/tests/test-data/CML/aromatic-benzene-cml-expected.cml b/ketcher-autotests/tests/test-data/CML/aromatic-benzene-cml-expected.cml index 91c6994c25..f26bd33ffd 100644 --- a/ketcher-autotests/tests/test-data/CML/aromatic-benzene-cml-expected.cml +++ b/ketcher-autotests/tests/test-data/CML/aromatic-benzene-cml-expected.cml @@ -2,30 +2,30 @@ - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/all-possible-atoms-properties-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/all-possible-atoms-properties-expected.mol index 5728306f65..5e3b02ef05 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/all-possible-atoms-properties-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/all-possible-atoms-properties-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9112310112D 1 1.00000 0.00000 0 + Ketcher 9142313472D 1 1.00000 0.00000 0 12 13 0 0 0 0 0 0 0 0999 V2000 14.2066 -9.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/aromatic-benzene-v2000-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/aromatic-benzene-v2000-expected.mol index 83d939e107..1c41782778 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/aromatic-benzene-v2000-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/aromatic-benzene-v2000-expected.mol @@ -1,31 +1,31 @@ - Ketcher 91123 9522D 1 1.00000 0.00000 0 + Ketcher 9142313372D 1 1.00000 0.00000 0 24 27 0 0 0 0 0 0 0 0999 V2000 - 11.4551 -7.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1854 -7.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3219 -6.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1854 -8.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4551 -8.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3241 -8.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8926 -6.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3388 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6332 -5.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3058 -5.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8634 -7.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5660 -6.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8926 -9.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5643 -9.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8591 -8.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3059 -10.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6331 -10.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3448 -10.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2714 -8.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7177 -7.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0121 -7.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6847 -7.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2423 -9.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9449 -8.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8301 -7.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5604 -7.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6969 -7.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5604 -8.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8301 -8.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6991 -9.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2676 -7.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7138 -5.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0082 -6.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6808 -5.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2384 -7.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9410 -6.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2676 -9.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9393 -9.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2341 -9.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6809 -10.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0081 -10.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7198 -11.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6464 -9.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0927 -7.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3871 -8.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0597 -7.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6173 -9.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3199 -8.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 4 0 0 0 4 2 4 0 0 0 1 5 4 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/attached-data-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/attached-data-expected.mol index 61d6ed0a2d..a76a48d03b 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/attached-data-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/attached-data-expected.mol @@ -1,5 +1,5 @@ - Ketcher 91123 9502D 1 1.00000 0.00000 0 + Ketcher 9142313362D 1 1.00000 0.00000 0 10 9 0 0 1 0 0 0 0 0999 V2000 12.0438 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-and-cyclopentadiene-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-and-cyclopentadiene-expected.mol index 4735b66d82..a11b96776b 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-and-cyclopentadiene-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-and-cyclopentadiene-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9112310 92D 1 1.00000 0.00000 0 + Ketcher 9142313462D 1 1.00000 0.00000 0 11 11 0 0 0 0 0 0 0 0999 V2000 12.3000 -7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-charge-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-charge-expected.mol index ebc4f94471..ce4f23ef27 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-charge-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-charge-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9112310102D 1 1.00000 0.00000 0 + Ketcher 9142313462D 1 1.00000 0.00000 0 6 6 0 0 0 0 0 0 0 0999 V2000 14.2098 -7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-three-atoms-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-three-atoms-expected.mol index 249545bcc4..6b272756d6 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-three-atoms-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/benzene-with-three-atoms-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9112310 92D 1 1.00000 0.00000 0 + Ketcher 9142313462D 1 1.00000 0.00000 0 6 6 0 0 0 0 0 0 0 0999 V2000 14.2098 -7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-rxnv3000-expected.rxn b/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-rxnv3000-expected.rxn index 9b84c0ba18..0eb4df42a3 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-rxnv3000-expected.rxn +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-rxnv3000-expected.rxn @@ -1,36 +1,36 @@ $RXN V3000 - -INDIGO- 0911230952 + -INDIGO- 0914231337 M V30 COUNTS 1 1 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 24 27 0 0 0 M V30 BEGIN ATOM -M V30 1 C 8.31997 -7.47421 0.0 0 -M V30 2 C 10.0503 -7.47371 0.0 0 -M V30 3 C 9.18676 -6.97411 0.0 0 -M V30 4 C 10.0503 -8.4746 0.0 0 -M V30 5 C 8.31997 -8.4791 0.0 0 -M V30 6 C 9.18896 -8.9741 0.0 0 -M V30 7 C 10.7575 -6.76661 0.0 0 -M V30 8 C 11.2037 -5.0948 0.0 0 -M V30 9 C 10.4981 -5.80001 0.0 0 -M V30 10 C 12.1707 -5.3532 0.0 0 -M V30 11 C 11.7283 -7.02601 0.0 0 -M V30 12 C 12.4309 -6.3143 0.0 0 -M V30 13 C 10.7575 -9.18171 0.0 0 -M V30 14 C 12.4292 -9.62801 0.0 0 -M V30 15 C 11.724 -8.9224 0.0 0 -M V30 16 C 12.1708 -10.595 0.0 0 -M V30 17 C 10.498 -10.1526 0.0 0 -M V30 18 C 11.2097 -10.8552 0.0 0 -M V30 19 C 13.1363 -8.9209 0.0 0 -M V30 20 C 13.5826 -7.24911 0.0 0 -M V30 21 C 12.877 -7.95441 0.0 0 -M V30 22 C 14.5496 -7.50751 0.0 0 -M V30 23 C 14.1072 -9.18031 0.0 0 -M V30 24 C 14.8098 -8.4686 0.0 0 +M V30 1 C 8.69497 -7.79921 0.0 0 +M V30 2 C 10.4253 -7.79871 0.0 0 +M V30 3 C 9.56176 -7.29911 0.0 0 +M V30 4 C 10.4253 -8.7996 0.0 0 +M V30 5 C 8.69497 -8.8041 0.0 0 +M V30 6 C 9.56396 -9.2991 0.0 0 +M V30 7 C 11.1325 -7.09161 0.0 0 +M V30 8 C 11.5787 -5.41981 0.0 0 +M V30 9 C 10.8731 -6.12501 0.0 0 +M V30 10 C 12.5457 -5.6782 0.0 0 +M V30 11 C 12.1033 -7.35101 0.0 0 +M V30 12 C 12.8059 -6.6393 0.0 0 +M V30 13 C 11.1325 -9.50671 0.0 0 +M V30 14 C 12.8042 -9.95301 0.0 0 +M V30 15 C 12.099 -9.2474 0.0 0 +M V30 16 C 12.5458 -10.92 0.0 0 +M V30 17 C 10.873 -10.4776 0.0 0 +M V30 18 C 11.5847 -11.1802 0.0 0 +M V30 19 C 13.5113 -9.2459 0.0 0 +M V30 20 C 13.9576 -7.57411 0.0 0 +M V30 21 C 13.252 -8.27941 0.0 0 +M V30 22 C 14.9246 -7.83251 0.0 0 +M V30 23 C 14.4822 -9.50531 0.0 0 +M V30 24 C 15.1848 -8.7936 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 4 3 1 @@ -67,12 +67,12 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 6 6 0 0 0 M V30 BEGIN ATOM -M V30 1 C 19.3496 -7.62508 0.0 0 -M V30 2 C 21.08 -7.6246 0.0 0 -M V30 3 C 20.2164 -7.12498 0.0 0 -M V30 4 C 21.08 -8.62553 0.0 0 -M V30 5 C 19.3496 -8.63002 0.0 0 -M V30 6 C 20.2186 -9.12503 0.0 0 +M V30 1 C 19.7246 -7.95008 0.0 0 +M V30 2 C 21.455 -7.9496 0.0 0 +M V30 3 C 20.5914 -7.44998 0.0 0 +M V30 4 C 21.455 -8.95053 0.0 0 +M V30 5 C 19.7246 -8.95502 0.0 0 +M V30 6 C 20.5936 -9.45003 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 4 3 1 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-v3000-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-v3000-expected.mol index 3f0b81d637..8e2099a17b 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-v3000-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/aromatic-benzene-v3000-expected.mol @@ -1,34 +1,34 @@ - -INDIGO-09112309512D + -INDIGO-09142313372D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 27 0 0 0 M V30 BEGIN ATOM -M V30 1 C 11.4551 -7.4742 0.0 0 -M V30 2 C 13.1854 -7.4737 0.0 0 -M V30 3 C 12.3219 -6.9741 0.0 0 -M V30 4 C 13.1854 -8.47461 0.0 0 -M V30 5 C 11.4551 -8.47911 0.0 0 -M V30 6 C 12.3241 -8.97411 0.0 0 -M V30 7 C 13.8926 -6.7666 0.0 0 -M V30 8 C 14.3388 -5.09479 0.0 0 -M V30 9 C 13.6332 -5.80009 0.0 0 -M V30 10 C 15.3058 -5.35319 0.0 0 -M V30 11 C 14.8634 -7.026 0.0 0 -M V30 12 C 15.566 -6.31429 0.0 0 -M V30 13 C 13.8926 -9.18172 0.0 0 -M V30 14 C 15.5643 -9.62801 0.0 0 -M V30 15 C 14.8591 -8.92241 0.0 0 -M V30 16 C 15.3059 -10.595 0.0 0 -M V30 17 C 13.6331 -10.1526 0.0 0 -M V30 18 C 14.3448 -10.8552 0.0 0 -M V30 19 C 16.2714 -8.92091 0.0 0 -M V30 20 C 16.7177 -7.2491 0.0 0 -M V30 21 C 16.0121 -7.95441 0.0 0 -M V30 22 C 17.6847 -7.5075 0.0 0 -M V30 23 C 17.2423 -9.18032 0.0 0 -M V30 24 C 17.9449 -8.46861 0.0 0 +M V30 1 C 11.8301 -7.7992 0.0 0 +M V30 2 C 13.5604 -7.7987 0.0 0 +M V30 3 C 12.6969 -7.2991 0.0 0 +M V30 4 C 13.5604 -8.79961 0.0 0 +M V30 5 C 11.8301 -8.80411 0.0 0 +M V30 6 C 12.6991 -9.29911 0.0 0 +M V30 7 C 14.2676 -7.0916 0.0 0 +M V30 8 C 14.7138 -5.41979 0.0 0 +M V30 9 C 14.0082 -6.12509 0.0 0 +M V30 10 C 15.6808 -5.67819 0.0 0 +M V30 11 C 15.2384 -7.351 0.0 0 +M V30 12 C 15.941 -6.63929 0.0 0 +M V30 13 C 14.2676 -9.50672 0.0 0 +M V30 14 C 15.9393 -9.95301 0.0 0 +M V30 15 C 15.2341 -9.24741 0.0 0 +M V30 16 C 15.6809 -10.92 0.0 0 +M V30 17 C 14.0081 -10.4776 0.0 0 +M V30 18 C 14.7198 -11.1802 0.0 0 +M V30 19 C 16.6464 -9.24591 0.0 0 +M V30 20 C 17.0927 -7.5741 0.0 0 +M V30 21 C 16.3871 -8.2794 0.0 0 +M V30 22 C 18.0597 -7.8325 0.0 0 +M V30 23 C 17.6173 -9.50532 0.0 0 +M V30 24 C 18.3199 -8.79361 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 4 3 1 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/atom-properties-V3000-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/atom-properties-V3000-expected.mol index 04253ad773..bb10687fd6 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/atom-properties-V3000-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/atom-properties-V3000-expected.mol @@ -1,23 +1,23 @@ - -INDIGO-09112309492D + -INDIGO-09142313352D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 11 0 0 0 M V30 BEGIN ATOM -M V30 1 C 17.7949 -7.90208 0.0 0 CHG=2 VAL=1 INVRET=2 UNSAT=1 SUBST=-1 RBCNT- +M V30 1 C 17.8784 -7.63333 0.0 0 CHG=2 VAL=1 INVRET=2 UNSAT=1 SUBST=-1 RBCNT- M V30 =-2 -M V30 2 C 18.828 -8.49861 0.0 0 -M V30 3 C 18.828 -9.69152 0.0 0 -M V30 4 C 17.7949 -10.288 0.0 0 -M V30 5 C 16.7619 -9.69152 0.0 0 -M V30 6 C 16.7619 -8.49861 0.0 0 -M V30 7 C 11.155 -7.6181 0.0 0 -M V30 8 C 11.8206 -8.00231 0.0 0 -M V30 9 C 12.4861 -7.6181 0.0 0 CFG=2 -M V30 10 C 13.1517 -8.00231 0.0 0 -M V30 11 C 13.8172 -7.6181 0.0 0 -M V30 12 C 12.4861 -6.84952 0.0 0 +M V30 2 C 18.9115 -8.22986 0.0 0 +M V30 3 C 18.9115 -9.42277 0.0 0 +M V30 4 C 17.8784 -10.0192 0.0 0 +M V30 5 C 16.8454 -9.42277 0.0 0 +M V30 6 C 16.8454 -8.22986 0.0 0 +M V30 7 C 11.2385 -7.34935 0.0 0 +M V30 8 C 11.9041 -7.73356 0.0 0 +M V30 9 C 12.5696 -7.34935 0.0 0 CFG=2 +M V30 10 C 13.2352 -7.73356 0.0 0 +M V30 11 C 13.9007 -7.34935 0.0 0 +M V30 12 C 12.5696 -6.58078 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/Molfiles-V3000/attached-data-V3000-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/attached-data-V3000-expected.mol index 61afbb2804..9b51d13b9f 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/attached-data-V3000-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/attached-data-V3000-expected.mol @@ -1,20 +1,20 @@ - -INDIGO-09112309502D + -INDIGO-09142313362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 10 9 1 0 0 M V30 BEGIN ATOM -M V30 1 C 11.4424 -8.18757 0.0 0 -M V30 2 C 12.3084 -8.68749 0.0 0 -M V30 3 C 13.1744 -8.18757 0.0 0 -M V30 4 C 14.0405 -8.68749 0.0 0 -M V30 5 C 14.9065 -8.18757 0.0 0 CFG=2 -M V30 6 C 15.7726 -8.68749 0.0 0 CFG=2 -M V30 7 C 16.6386 -8.18757 0.0 0 -M V30 8 C 14.9065 -7.18747 0.0 0 -M V30 9 C 15.7726 -9.68753 0.0 0 -M V30 10 C 17.5047 -8.68749 0.0 0 +M V30 1 C 12.0438 -8.05007 0.0 0 +M V30 2 C 12.9099 -8.54999 0.0 0 +M V30 3 C 13.7759 -8.05007 0.0 0 +M V30 4 C 14.642 -8.54999 0.0 0 +M V30 5 C 15.508 -8.05007 0.0 0 CFG=2 +M V30 6 C 16.3741 -8.54999 0.0 0 CFG=2 +M V30 7 C 17.2401 -8.05007 0.0 0 +M V30 8 C 15.508 -7.04997 0.0 0 +M V30 9 C 16.3741 -9.55003 0.0 0 +M V30 10 C 18.1062 -8.54999 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/Molfiles-V3000/r1-several-structures-V3000-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/r1-several-structures-V3000-expected.mol index f8e895661d..7129cbee12 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/r1-several-structures-V3000-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/r1-several-structures-V3000-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09112310032D + -INDIGO-09142313432D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB @@ -14,32 +14,32 @@ M V30 RLOGIC 0 0 M V30 BEGIN CTAB M V30 COUNTS 26 25 0 0 0 M V30 BEGIN ATOM -M V30 1 C 12.3723 -8.75449 0.0 0 -M V30 2 C 11.3723 -8.75449 0.0 0 -M V30 3 C 10.8723 -9.62051 0.0 0 -M V30 4 C 11.3723 -10.4865 0.0 0 -M V30 5 C 12.3723 -10.4865 0.0 0 -M V30 6 C 12.8723 -9.62051 0.0 0 -M V30 7 C 15.3723 -8.75449 0.0 0 -M V30 8 C 16.3723 -8.75449 0.0 0 -M V30 9 C 16.8723 -9.62051 0.0 0 -M V30 10 C 16.3723 -10.4865 0.0 0 -M V30 11 C 15.3723 -10.4865 0.0 0 -M V30 12 C 14.8723 -9.62051 0.0 0 -M V30 13 O 16.8723 -7.88846 0.0 0 -M V30 14 C 17.8723 -9.62051 0.0 0 -M V30 15 C 18.3723 -10.4865 0.0 0 -M V30 16 C 19.3723 -10.4865 0.0 0 -M V30 17 C 10.8723 -5.38846 0.0 0 -M V30 18 C 11.7383 -5.88846 0.0 0 -M V30 19 C 12.6043 -5.38846 0.0 0 -M V30 20 C 13.4703 -5.88846 0.0 0 -M V30 21 C 14.3364 -5.38846 0.0 0 -M V30 22 C 15.2024 -5.88846 0.0 0 -M V30 23 C 16.0684 -5.38846 0.0 0 -M V30 24 C 16.9344 -5.88846 0.0 0 -M V30 25 C 17.8005 -5.38846 0.0 0 -M V30 26 C 18.6665 -5.88846 0.0 0 +M V30 1 C 12.325 -9.11699 0.0 0 +M V30 2 C 11.325 -9.11699 0.0 0 +M V30 3 C 10.825 -9.98301 0.0 0 +M V30 4 C 11.325 -10.849 0.0 0 +M V30 5 C 12.325 -10.849 0.0 0 +M V30 6 C 12.825 -9.98301 0.0 0 +M V30 7 C 15.325 -9.11699 0.0 0 +M V30 8 C 16.325 -9.11699 0.0 0 +M V30 9 C 16.825 -9.98301 0.0 0 +M V30 10 C 16.325 -10.849 0.0 0 +M V30 11 C 15.325 -10.849 0.0 0 +M V30 12 C 14.825 -9.98301 0.0 0 +M V30 13 O 16.825 -8.25096 0.0 0 +M V30 14 C 17.825 -9.98301 0.0 0 +M V30 15 C 18.325 -10.849 0.0 0 +M V30 16 C 19.325 -10.849 0.0 0 +M V30 17 C 10.825 -5.75096 0.0 0 +M V30 18 C 11.691 -6.25096 0.0 0 +M V30 19 C 12.557 -5.75096 0.0 0 +M V30 20 C 13.4231 -6.25096 0.0 0 +M V30 21 C 14.2891 -5.75096 0.0 0 +M V30 22 C 15.1551 -6.25096 0.0 0 +M V30 23 C 16.0212 -5.75096 0.0 0 +M V30 24 C 16.8872 -6.25096 0.0 0 +M V30 25 C 17.7532 -5.75096 0.0 0 +M V30 26 C 18.6192 -6.25096 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/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn index df9b4b1a37..4927711cb9 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn @@ -1,37 +1,37 @@ $RXN - -INDIGO- 0911230951 + -INDIGO- 0914231337 1 1 $MOL - -INDIGO-09112309512D + -INDIGO-09142313372D 24 27 0 0 0 0 0 0 0 0999 V2000 - 8.3199 -7.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0502 -7.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1867 -6.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0502 -8.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3199 -8.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1889 -8.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7574 -6.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2036 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4980 -5.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1706 -5.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7282 -7.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4308 -6.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7574 -9.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4291 -9.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7239 -8.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1707 -10.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4979 -10.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2096 -10.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1362 -8.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5825 -7.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8769 -7.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5496 -7.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1071 -9.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8098 -8.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6949 -7.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4252 -7.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5617 -7.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4252 -8.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6949 -8.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5639 -9.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1324 -7.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5786 -5.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8730 -6.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5456 -5.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1032 -7.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8058 -6.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1324 -9.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8041 -9.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0989 -9.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5457 -10.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8729 -10.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5846 -11.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5112 -9.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9575 -7.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2519 -8.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9246 -7.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4821 -9.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1848 -8.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 4 0 0 0 0 4 2 4 0 0 0 0 1 5 4 0 0 0 0 @@ -62,15 +62,15 @@ $MOL M END $MOL - -INDIGO-09112309512D + -INDIGO-09142313372D 6 6 0 0 0 0 0 0 0 0999 V2000 - 19.3497 -7.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0801 -7.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2165 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0801 -8.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3497 -8.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2187 -9.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7247 -7.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4551 -7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5915 -7.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4551 -8.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7247 -8.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5937 -9.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 4 0 0 0 0 4 2 4 0 0 0 0 1 5 4 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/all-possible-atoms-properties-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/all-possible-atoms-properties-expected.rxn index f9836ef39b..f65b548014 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/all-possible-atoms-properties-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/all-possible-atoms-properties-expected.rxn @@ -1,26 +1,26 @@ $RXN V3000 - -INDIGO- 0911231011 + -INDIGO- 0914231347 M V30 COUNTS 1 1 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 12 13 3 0 0 M V30 BEGIN ATOM -M V30 1 C 8.14975 -8.8435 0.0 0 -M V30 2 F 9.88006 -8.84302 0.0 0 CHG=2 HCOUNT=4 RAD=3 MASS=3 VAL=3 SUBST=4 R- +M V30 1 C 9.70822 -9.26225 0.0 0 +M V30 2 F 11.4385 -9.26177 0.0 0 CHG=2 HCOUNT=4 RAD=3 MASS=3 VAL=3 SUBST=4 R- M V30 BCNT=4 -M V30 3 C 9.01655 -8.3434 0.0 0 -M V30 4 C 9.88006 -9.84394 0.0 0 -M V30 5 C 8.14975 -9.84844 0.0 0 -M V30 6 O 9.01873 -10.3434 0.0 0 CHG=3 HCOUNT=2 RAD=1 MASS=1 VAL=5 SUBST=-2 - +M V30 3 C 10.575 -8.76215 0.0 0 +M V30 4 C 11.4385 -10.2627 0.0 0 +M V30 5 C 9.70822 -10.2672 0.0 0 +M V30 6 O 10.5772 -10.7622 0.0 0 CHG=3 HCOUNT=2 RAD=1 MASS=1 VAL=5 SUBST=-2 - M V30 RBCNT=3 -M V30 7 C 9.01655 -7.34339 0.0 0 -M V30 8 C 8.14996 -5.84572 0.0 0 -M V30 9 C 8.1497 -6.84336 0.0 0 -M V30 10 N 9.01648 -5.34466 0.0 0 CHG=1 HCOUNT=1 RAD=2 MASS=2 VAL=4 SUBST=2 -M V30 11 C 9.88652 -6.84033 0.0 0 -M V30 12 C 9.88006 -5.84027 0.0 0 +M V30 7 C 10.575 -7.76214 0.0 0 +M V30 8 C 9.70843 -6.26447 0.0 0 +M V30 9 C 9.70817 -7.26211 0.0 0 +M V30 10 N 10.5749 -5.76341 0.0 0 CHG=1 HCOUNT=1 RAD=2 MASS=2 VAL=4 SUBST=2 +M V30 11 C 11.445 -7.25908 0.0 0 +M V30 12 C 11.4385 -6.25902 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 @@ -60,20 +60,20 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 12 13 3 0 0 M V30 BEGIN ATOM -M V30 1 C 17.1466 -6.91899 0.0 0 -M V30 2 F 18.8769 -6.91947 0.0 0 CHG=2 HCOUNT=4 RAD=3 MASS=3 VAL=3 SUBST=4 R- +M V30 1 C 18.705 -7.33774 0.0 0 +M V30 2 F 20.4353 -7.33822 0.0 0 CHG=2 HCOUNT=4 RAD=3 MASS=3 VAL=3 SUBST=4 R- M V30 BCNT=4 -M V30 3 C 18.0134 -7.4191 0.0 0 -M V30 4 C 18.8769 -5.91853 0.0 0 -M V30 5 C 17.1466 -5.91404 0.0 0 -M V30 6 O 18.0156 -5.41902 0.0 0 CHG=3 HCOUNT=2 RAD=1 MASS=1 VAL=5 SUBST=-2 - -M V30 RBCNT=3 -M V30 7 C 18.0134 -8.41911 0.0 0 -M V30 8 C 17.1469 -9.91674 0.0 0 -M V30 9 C 17.1466 -8.91913 0.0 0 -M V30 10 N 18.0134 -10.4178 0.0 0 CHG=1 HCOUNT=1 RAD=2 MASS=2 VAL=4 SUBST=2 -M V30 11 C 18.8834 -8.92216 0.0 0 -M V30 12 C 18.8769 -9.92224 0.0 0 +M V30 3 C 19.5718 -7.83785 0.0 0 +M V30 4 C 20.4353 -6.33728 0.0 0 +M V30 5 C 18.705 -6.33279 0.0 0 +M V30 6 O 19.574 -5.83777 0.0 0 CHG=3 HCOUNT=2 RAD=1 MASS=1 VAL=5 SUBST=-2 R- +M V30 BCNT=3 +M V30 7 C 19.5718 -8.83786 0.0 0 +M V30 8 C 18.7053 -10.3355 0.0 0 +M V30 9 C 18.705 -9.33788 0.0 0 +M V30 10 N 19.5718 -10.8366 0.0 0 CHG=1 HCOUNT=1 RAD=2 MASS=2 VAL=4 SUBST=2 +M V30 11 C 20.4418 -9.34091 0.0 0 +M V30 12 C 20.4353 -10.341 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/benzene-arrow-benzene-reagent-nh3-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/benzene-arrow-benzene-reagent-nh3-expected.rxn index 9836e551b6..5d8829ca32 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/benzene-arrow-benzene-reagent-nh3-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/benzene-arrow-benzene-reagent-nh3-expected.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 0911231000 + -INDIGO- 0914231341 M V30 COUNTS 1 1 1 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/SDF/sdf-v2000-to-open-expected.sdf b/ketcher-autotests/tests/test-data/SDF/sdf-v2000-to-open-expected.sdf index 7acc0ab5ce..116f42030a 100644 --- a/ketcher-autotests/tests/test-data/SDF/sdf-v2000-to-open-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/sdf-v2000-to-open-expected.sdf @@ -1,13 +1,13 @@ - -INDIGO-09112309512D + -INDIGO-09142313362D 6 6 0 0 0 0 0 0 0 0999 V2000 - 13.0513 -6.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7817 -6.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9181 -6.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7817 -7.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0513 -7.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9203 -8.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4263 -6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1567 -6.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2931 -6.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1567 -7.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4263 -7.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2953 -8.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 1 5 1 0 0 0 0 @@ -17,13 +17,13 @@ M END $$$$ - -INDIGO-09112309512D + -INDIGO-09142313362D 4 4 0 0 0 0 0 0 0 0999 V2000 - 16.3487 -9.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3450 -8.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3368 -9.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3343 -8.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7237 -10.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7200 -9.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7118 -10.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7093 -9.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/sdf-v3000-to-open-expected.sdf b/ketcher-autotests/tests/test-data/SDF/sdf-v3000-to-open-expected.sdf index 2ad0ceb1f6..3c81cfbc42 100644 --- a/ketcher-autotests/tests/test-data/SDF/sdf-v3000-to-open-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/sdf-v3000-to-open-expected.sdf @@ -1,16 +1,16 @@ - -INDIGO-09112309512D + -INDIGO-09142313362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 6 6 0 0 0 M V30 BEGIN ATOM -M V30 1 C 13.3013 -6.63881 0.0 0 -M V30 2 C 15.0316 -6.63833 0.0 0 -M V30 3 C 14.1681 -6.13871 0.0 0 -M V30 4 C 15.0316 -7.63927 0.0 0 -M V30 5 C 13.3013 -7.64376 0.0 0 -M V30 6 C 14.1703 -8.13877 0.0 0 +M V30 1 C 13.6763 -6.96381 0.0 0 +M V30 2 C 15.4066 -6.96333 0.0 0 +M V30 3 C 14.5431 -6.46371 0.0 0 +M V30 4 C 15.4066 -7.96427 0.0 0 +M V30 5 C 13.6763 -7.96876 0.0 0 +M V30 6 C 14.5453 -8.46377 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 3 1 @@ -24,16 +24,16 @@ M V30 END CTAB M END $$$$ - -INDIGO-09112309512D + -INDIGO-09142313362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 4 4 0 0 0 M V30 BEGIN ATOM -M V30 1 C 16.0987 -9.81129 0.0 0 -M V30 2 C 16.095 -8.81619 0.0 0 -M V30 3 C 15.0868 -9.79838 0.0 0 -M V30 4 C 15.0843 -8.81619 0.0 0 +M V30 1 C 16.4737 -10.1363 0.0 0 +M V30 2 C 16.47 -9.14119 0.0 0 +M V30 3 C 15.4618 -10.1234 0.0 0 +M V30 4 C 15.4593 -9.14119 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/V2000-abs-expected.mol b/ketcher-autotests/tests/test-data/V2000-abs-expected.mol index 17af32ee4d..d39fa226cc 100644 --- a/ketcher-autotests/tests/test-data/V2000-abs-expected.mol +++ b/ketcher-autotests/tests/test-data/V2000-abs-expected.mol @@ -1,5 +1,5 @@ - Ketcher 91123 9502D 1 1.00000 0.00000 0 + Ketcher 9142313362D 1 1.00000 0.00000 0 43 47 0 0 1 0 0 0 0 0999 V2000 15.0439 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/V3000-abs-expected.mol b/ketcher-autotests/tests/test-data/V3000-abs-expected.mol index 8de3a029da..1294dfdcad 100644 --- a/ketcher-autotests/tests/test-data/V3000-abs-expected.mol +++ b/ketcher-autotests/tests/test-data/V3000-abs-expected.mol @@ -1,59 +1,59 @@ - -INDIGO-09112309502D + -INDIGO-09142313362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 49 53 0 0 0 M V30 BEGIN ATOM -M V30 1 C 13.2126 -7.32488 0.0 0 CFG=1 -M V30 2 C 13.2126 -8.35891 0.0 0 CFG=1 -M V30 3 C 13.793 -9.1292 0.0 0 CFG=1 -M V30 4 C 14.6899 -9.51961 0.0 0 CFG=2 -M V30 5 O 14.0251 -10.216 0.0 0 -M V30 6 C 15.1014 -10.5009 0.0 0 -M V30 7 C 15.745 -9.40355 0.0 0 -M V30 8 C 16.4625 -8.77048 0.0 0 -M V30 9 C 16.8213 -7.74693 0.0 0 CFG=1 -M V30 10 C 16.4203 -6.73398 0.0 0 CFG=1 -M V30 11 C 15.6184 -6.122 0.0 0 -M V30 12 C 14.7215 -6.59684 0.0 0 -M V30 13 C 13.7191 -6.47024 0.0 0 -M V30 14 O 13.2548 -5.53111 0.0 0 -M V30 15 C 15.017 -7.58869 0.0 0 -M V30 16 C 17.486 -6.96616 0.0 0 -M V30 17 C 18.4146 -7.39876 0.0 0 -M V30 18 C 18.2352 -6.30139 0.0 0 -M V30 19 H 16.6313 -5.78437 0.0 0 -M V30 20 H 17.4122 -8.44333 0.0 0 -M V30 21 O 13.1388 -9.91003 0.0 0 -M V30 22 C 13.5397 -10.828 0.0 0 -M V30 23 O 12.9067 -11.651 0.0 0 -M V30 24 C 14.5421 -10.9863 0.0 0 -M V30 25 C 12.4213 -8.73878 0.0 0 CFG=1 -M V30 26 O 12.4213 -9.62512 0.0 0 -M V30 27 C 11.556 -10.1 0.0 0 -M V30 28 O 11.556 -11.1024 0.0 0 -M V30 29 C 10.6697 -9.62512 0.0 0 -M V30 30 C 9.81503 -10.1 0.0 0 -M V30 31 C 9.81503 -11.1024 0.0 0 -M V30 32 C 8.96033 -11.6088 0.0 0 -M V30 33 C 8.07405 -11.134 0.0 0 -M V30 34 C 8.07405 -10.1316 0.0 0 -M V30 35 C 8.96033 -9.62512 0.0 0 -M V30 36 C 11.5877 -8.32728 0.0 0 CFG=2 -M V30 37 C 11.5877 -7.32488 0.0 0 -M V30 38 C 10.7436 -8.6966 0.0 0 -M V30 39 H 12.9911 -9.27695 0.0 0 -M V30 40 O 12.7906 -6.37527 0.0 0 -M V30 41 C 11.7987 -6.2486 0.0 0 -M V30 42 O 11.3661 -5.29899 0.0 0 -M V30 43 C 11.1868 -7.03998 0.0 0 -M V30 44 C 19.8149 -8.08273 0.0 0 -M V30 45 C 19.8149 -8.95508 0.0 0 -M V30 46 C 20.5704 -9.39132 0.0 0 -M V30 47 C 21.326 -8.95508 0.0 0 -M V30 48 C 21.326 -8.08273 0.0 0 -M V30 49 C 20.5704 -7.64649 0.0 0 +M V30 1 C 13.5876 -7.14988 0.0 0 CFG=1 +M V30 2 C 13.5876 -8.18391 0.0 0 CFG=1 +M V30 3 C 14.168 -8.9542 0.0 0 CFG=1 +M V30 4 C 15.0649 -9.34461 0.0 0 CFG=2 +M V30 5 O 14.4001 -10.041 0.0 0 +M V30 6 C 15.4764 -10.3259 0.0 0 +M V30 7 C 16.12 -9.22855 0.0 0 +M V30 8 C 16.8375 -8.59548 0.0 0 +M V30 9 C 17.1963 -7.57193 0.0 0 CFG=1 +M V30 10 C 16.7953 -6.55898 0.0 0 CFG=1 +M V30 11 C 15.9934 -5.947 0.0 0 +M V30 12 C 15.0965 -6.42184 0.0 0 +M V30 13 C 14.0941 -6.29524 0.0 0 +M V30 14 O 13.6298 -5.35611 0.0 0 +M V30 15 C 15.392 -7.41369 0.0 0 +M V30 16 C 17.861 -6.79116 0.0 0 +M V30 17 C 18.7896 -7.22376 0.0 0 +M V30 18 C 18.6102 -6.12639 0.0 0 +M V30 19 H 17.0063 -5.60937 0.0 0 +M V30 20 H 17.7872 -8.26833 0.0 0 +M V30 21 O 13.5138 -9.73502 0.0 0 +M V30 22 C 13.9147 -10.653 0.0 0 +M V30 23 O 13.2817 -11.476 0.0 0 +M V30 24 C 14.9171 -10.8113 0.0 0 +M V30 25 C 12.7963 -8.56378 0.0 0 CFG=1 +M V30 26 O 12.7963 -9.45012 0.0 0 +M V30 27 C 11.931 -9.92496 0.0 0 +M V30 28 O 11.931 -10.9274 0.0 0 +M V30 29 C 11.0447 -9.45012 0.0 0 +M V30 30 C 10.19 -9.92496 0.0 0 +M V30 31 C 10.19 -10.9274 0.0 0 +M V30 32 C 9.33533 -11.4338 0.0 0 +M V30 33 C 8.44905 -10.959 0.0 0 +M V30 34 C 8.44905 -9.95659 0.0 0 +M V30 35 C 9.33533 -9.45012 0.0 0 +M V30 36 C 11.9627 -8.15228 0.0 0 CFG=2 +M V30 37 C 11.9627 -7.14988 0.0 0 +M V30 38 C 11.1186 -8.5216 0.0 0 +M V30 39 H 13.3661 -9.10195 0.0 0 +M V30 40 O 13.1656 -6.20027 0.0 0 +M V30 41 C 12.1737 -6.0736 0.0 0 +M V30 42 O 11.7411 -5.12399 0.0 0 +M V30 43 C 11.5618 -6.86498 0.0 0 +M V30 44 C 20.1899 -7.90773 0.0 0 +M V30 45 C 20.1899 -8.78008 0.0 0 +M V30 46 C 20.9454 -9.21632 0.0 0 +M V30 47 C 21.701 -8.78008 0.0 0 +M V30 48 C 21.701 -7.90773 0.0 0 +M V30 49 C 20.9454 -7.47149 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 diff --git a/ketcher-autotests/tests/test-data/chain-with-attachment-points-expected.mol b/ketcher-autotests/tests/test-data/chain-with-attachment-points-expected.mol index 011c8e9a20..32607cdca9 100644 --- a/ketcher-autotests/tests/test-data/chain-with-attachment-points-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-attachment-points-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09112310012D + -INDIGO-09142313422D 8 7 0 0 0 0 0 0 0 0999 V2000 12.0439 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/chain-with-attachment-points-expectedV3000.mol b/ketcher-autotests/tests/test-data/chain-with-attachment-points-expectedV3000.mol index b2f8d89aad..f6c045d9a8 100644 --- a/ketcher-autotests/tests/test-data/chain-with-attachment-points-expectedV3000.mol +++ b/ketcher-autotests/tests/test-data/chain-with-attachment-points-expectedV3000.mol @@ -1,18 +1,18 @@ - -INDIGO-09112310012D + -INDIGO-09142313422D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 8 7 0 0 0 M V30 BEGIN ATOM -M V30 1 C 11.6689 -7.725 0.0 0 -M V30 2 C 12.5349 -8.225 0.0 0 -M V30 3 C 13.401 -7.725 0.0 0 ATTCHPT=1 -M V30 4 C 14.267 -8.225 0.0 0 ATTCHPT=2 -M V30 5 C 15.133 -7.725 0.0 0 -M V30 6 C 15.999 -8.225 0.0 0 ATTCHPT=-1 -M V30 7 C 16.8651 -7.725 0.0 0 -M V30 8 C 17.7311 -8.225 0.0 0 +M V30 1 C 12.0439 -8.05 0.0 0 +M V30 2 C 12.9099 -8.55 0.0 0 +M V30 3 C 13.776 -8.05 0.0 0 ATTCHPT=1 +M V30 4 C 14.642 -8.55 0.0 0 ATTCHPT=2 +M V30 5 C 15.508 -8.05 0.0 0 +M V30 6 C 16.374 -8.55 0.0 0 ATTCHPT=-1 +M V30 7 C 17.2401 -8.05 0.0 0 +M V30 8 C 18.1061 -8.55 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/chain-with-data-s-group-partstructure-expected.cml b/ketcher-autotests/tests/test-data/chain-with-data-s-group-partstructure-expected.cml index bfba37eff9..7a470fec21 100644 --- a/ketcher-autotests/tests/test-data/chain-with-data-s-group-partstructure-expected.cml +++ b/ketcher-autotests/tests/test-data/chain-with-data-s-group-partstructure-expected.cml @@ -2,13 +2,13 @@ - - - - - - - + + + + + + + diff --git a/ketcher-autotests/tests/test-data/chain-with-isotope-expected.mol b/ketcher-autotests/tests/test-data/chain-with-isotope-expected.mol index fb922a8c0b..06071345a2 100644 --- a/ketcher-autotests/tests/test-data/chain-with-isotope-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-isotope-expected.mol @@ -1,14 +1,14 @@ - Ketcher 9112310102D 1 1.00000 0.00000 0 + Ketcher 9142313462D 1 1.00000 0.00000 0 7 6 0 0 0 0 0 0 0 0999 V2000 - 12.2900 -7.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1577 -8.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0256 -7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8934 -8.2567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7611 -7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6290 -8.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4968 -7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4716 -8.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3394 -8.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2072 -8.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0750 -8.5505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9428 -8.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8106 -8.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6784 -8.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 diff --git a/ketcher-autotests/tests/test-data/chain-with-name-and-value-expected.mol b/ketcher-autotests/tests/test-data/chain-with-name-and-value-expected.mol index f0470dda0b..bb721cf743 100644 --- a/ketcher-autotests/tests/test-data/chain-with-name-and-value-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-name-and-value-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09112310052D + -INDIGO-09142313442D 7 6 0 0 0 0 0 0 0 0999 V2000 12.4769 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/chain-with-r-group-V3000-expected.rxn b/ketcher-autotests/tests/test-data/chain-with-r-group-V3000-expected.rxn index 045b313cfa..0ef1352dc9 100644 --- a/ketcher-autotests/tests/test-data/chain-with-r-group-V3000-expected.rxn +++ b/ketcher-autotests/tests/test-data/chain-with-r-group-V3000-expected.rxn @@ -1,21 +1,21 @@ $RXN V3000 - -INDIGO- 0911231004 + -INDIGO- 0914231344 M V30 COUNTS 1 2 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 9 8 0 0 0 M V30 BEGIN ATOM -M V30 1 C 5.00768 -7.9125 0.0 0 -M V30 2 C 5.87368 -8.4125 0.0 0 -M V30 3 C 7.6058 -8.4125 0.0 0 -M V30 4 Br 8.4718 -7.9125 0.0 0 -M V30 5 R# 6.73978 -7.9125 0.0 0 RGROUPS=(1 8) -M V30 6 C 9.3378 -8.4125 0.0 0 -M V30 7 C 10.2038 -7.9125 0.0 0 -M V30 8 C 11.0699 -8.4125 0.0 0 -M V30 9 C 11.9359 -7.9125 0.0 0 +M V30 1 C 5.38268 -8.1625 0.0 0 +M V30 2 C 6.24868 -8.6625 0.0 0 +M V30 3 C 7.98079 -8.6625 0.0 0 +M V30 4 Br 8.8468 -8.1625 0.0 0 +M V30 5 R# 7.11478 -8.1625 0.0 0 RGROUPS=(1 8) +M V30 6 C 9.7128 -8.6625 0.0 0 +M V30 7 C 10.5788 -8.1625 0.0 0 +M V30 8 C 11.4449 -8.6625 0.0 0 +M V30 9 C 12.3109 -8.1625 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 @@ -33,7 +33,7 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 1 0 0 0 0 M V30 BEGIN ATOM -M V30 1 Br 16.2827 -7.9625 0.0 0 +M V30 1 Br 16.6577 -8.2125 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 END BOND @@ -41,12 +41,12 @@ M V30 END CTAB M V30 BEGIN CTAB M V30 COUNTS 6 5 0 0 0 M V30 BEGIN ATOM -M V30 1 C 20.0622 -7.6875 0.0 0 -M V30 2 C 20.9282 -8.1875 0.0 0 -M V30 3 R# 21.7942 -7.6875 0.0 0 RGROUPS=(1 13) -M V30 4 C 22.6602 -8.1875 0.0 0 -M V30 5 C 23.5263 -7.6875 0.0 0 -M V30 6 C 24.3923 -8.1875 0.0 0 +M V30 1 C 20.4372 -7.9375 0.0 0 +M V30 2 C 21.3032 -8.4375 0.0 0 +M V30 3 R# 22.1692 -7.9375 0.0 0 RGROUPS=(1 13) +M V30 4 C 23.0352 -8.4375 0.0 0 +M V30 5 C 23.9013 -7.9375 0.0 0 +M V30 6 C 24.7673 -8.4375 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/chain-with-r-group-expected.rxn b/ketcher-autotests/tests/test-data/chain-with-r-group-expected.rxn index e55770f0d6..630c57e2a9 100644 --- a/ketcher-autotests/tests/test-data/chain-with-r-group-expected.rxn +++ b/ketcher-autotests/tests/test-data/chain-with-r-group-expected.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 0911231004 + -INDIGO- 0914231343 1 2 $MOL - -INDIGO-09112310042D + -INDIGO-09142313432D 9 8 0 0 0 0 0 0 0 0999 V2000 - 5.0077 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8737 -8.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6058 -8.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4718 -7.9125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7398 -7.9125 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3378 -8.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2038 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0699 -8.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9359 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3827 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2487 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9808 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8468 -8.1625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1148 -8.1625 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7128 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5788 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4449 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3109 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 @@ -29,22 +29,22 @@ M RGP 1 5 8 M END $MOL - -INDIGO-09112310042D + -INDIGO-09142313432D 1 0 0 0 0 0 0 0 0 0999 V2000 - 16.2827 -7.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6577 -8.2125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-09112310042D + -INDIGO-09142313432D 6 5 0 0 0 0 0 0 0 0999 V2000 - 20.0622 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9282 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7942 -7.6875 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6602 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5263 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3923 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4372 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3032 -8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1692 -7.9375 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0352 -8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9013 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7673 -8.4375 0.0000 C 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/chain-with-radicals-expected.mol b/ketcher-autotests/tests/test-data/chain-with-radicals-expected.mol index e6f028a9b5..0df4e3662b 100644 --- a/ketcher-autotests/tests/test-data/chain-with-radicals-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-radicals-expected.mol @@ -1,16 +1,16 @@ - Ketcher 9112310102D 1 1.00000 0.00000 0 + Ketcher 9142313472D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 - 11.2359 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1019 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9680 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8340 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7000 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5660 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4321 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2981 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1641 -7.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6109 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4769 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3430 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2090 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0750 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9410 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8071 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6731 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5391 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 diff --git a/ketcher-autotests/tests/test-data/chain-with-rection-flags-expected.mol b/ketcher-autotests/tests/test-data/chain-with-rection-flags-expected.mol index 557c6efabd..e2d5b99fe6 100644 --- a/ketcher-autotests/tests/test-data/chain-with-rection-flags-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-rection-flags-expected.mol @@ -1,14 +1,14 @@ - Ketcher 9112310112D 1 1.00000 0.00000 0 + Ketcher 9142313472D 1 1.00000 0.00000 0 7 6 0 0 0 0 0 0 0 0999 V2000 - 12.1019 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9679 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 1 1 - 13.8340 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7000 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5660 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 2 1 - 16.4320 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2981 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4769 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3429 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 1 1 + 14.2090 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0750 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9410 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 2 1 + 16.8070 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6731 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 diff --git a/ketcher-autotests/tests/test-data/chain-with-ring-bond-count-expected.mol b/ketcher-autotests/tests/test-data/chain-with-ring-bond-count-expected.mol index 87c4067304..df96493c7f 100644 --- a/ketcher-autotests/tests/test-data/chain-with-ring-bond-count-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-ring-bond-count-expected.mol @@ -1,16 +1,16 @@ - Ketcher 9112310102D 1 1.00000 0.00000 0 + Ketcher 9142313472D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 - 11.2359 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1019 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9680 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8340 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7000 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5660 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4321 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2981 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1641 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6109 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4769 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3430 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2090 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0750 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9410 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8071 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6731 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5391 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 diff --git a/ketcher-autotests/tests/test-data/chain-with-substitution-count-expected.mol b/ketcher-autotests/tests/test-data/chain-with-substitution-count-expected.mol index 047dfea645..bee4a91e2b 100644 --- a/ketcher-autotests/tests/test-data/chain-with-substitution-count-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-substitution-count-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9112310112D 1 1.00000 0.00000 0 + Ketcher 9142313472D 1 1.00000 0.00000 0 10 9 0 0 0 0 0 0 0 0999 V2000 11.1779 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/chain-with-valence-expected.mol b/ketcher-autotests/tests/test-data/chain-with-valence-expected.mol index dca9ec5542..8a75f91e5c 100644 --- a/ketcher-autotests/tests/test-data/chain-with-valence-expected.mol +++ b/ketcher-autotests/tests/test-data/chain-with-valence-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9112310102D 1 1.00000 0.00000 0 + Ketcher 9142313472D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 11.6109 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/cml-1945-expected.cml b/ketcher-autotests/tests/test-data/cml-1945-expected.cml index f9627c0f93..8720222d96 100644 --- a/ketcher-autotests/tests/test-data/cml-1945-expected.cml +++ b/ketcher-autotests/tests/test-data/cml-1945-expected.cml @@ -2,11 +2,11 @@ - - - - - + + + + + diff --git a/ketcher-autotests/tests/test-data/cml-1946-expected.cml b/ketcher-autotests/tests/test-data/cml-1946-expected.cml index 1ce7239faf..265ab84416 100644 --- a/ketcher-autotests/tests/test-data/cml-1946-expected.cml +++ b/ketcher-autotests/tests/test-data/cml-1946-expected.cml @@ -2,21 +2,21 @@ - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + diff --git a/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol b/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol index a659ee98e9..de2875a2f0 100644 --- a/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol +++ b/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol @@ -1,19 +1,19 @@ - -INDIGO-09112309502D + -INDIGO-09142313362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 9 8 0 0 0 M V30 BEGIN ATOM -M V30 1 N 11.4687 -8.1875 0.0 0 -M V30 2 O 12.3348 -7.6875 0.0 0 -M V30 3 S 13.2008 -8.1875 0.0 0 -M V30 4 P 14.0668 -7.6875 0.0 0 -M V30 5 F 14.9329 -8.1875 0.0 0 -M V30 6 Cl 15.7988 -7.6875 0.0 0 -M V30 7 Br 16.6649 -8.1875 0.0 0 -M V30 8 I 17.5309 -7.6875 0.0 0 -M V30 9 H 18.3969 -8.1875 0.0 0 +M V30 1 N 11.6109 -8.55 0.0 0 +M V30 2 O 12.477 -8.05 0.0 0 +M V30 3 S 13.3429 -8.55 0.0 0 +M V30 4 P 14.209 -8.05 0.0 0 +M V30 5 F 15.0751 -8.55 0.0 0 +M V30 6 Cl 15.941 -8.05 0.0 0 +M V30 7 Br 16.8071 -8.55 0.0 0 +M V30 8 I 17.673 -8.05 0.0 0 +M V30 9 H 18.5391 -8.55 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/heteroatoms-expected.mol b/ketcher-autotests/tests/test-data/heteroatoms-expected.mol index 3342bea26e..d1deb5d5d1 100644 --- a/ketcher-autotests/tests/test-data/heteroatoms-expected.mol +++ b/ketcher-autotests/tests/test-data/heteroatoms-expected.mol @@ -1,16 +1,16 @@ - Ketcher 91123 9502D 1 1.00000 0.00000 0 + Ketcher 9142313362D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 - 11.4687 -8.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3348 -7.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2008 -8.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0668 -7.6875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9328 -8.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7988 -7.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6648 -8.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5309 -7.6875 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3969 -8.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6109 -8.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4770 -8.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3430 -8.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2090 -8.0500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0750 -8.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9410 -8.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8070 -8.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6730 -8.0500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5391 -8.5500 0.0000 H 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/heteroatoms-expectedV2000.rxn b/ketcher-autotests/tests/test-data/heteroatoms-expectedV2000.rxn index 78a7682918..c7cf8e1da0 100644 --- a/ketcher-autotests/tests/test-data/heteroatoms-expectedV2000.rxn +++ b/ketcher-autotests/tests/test-data/heteroatoms-expectedV2000.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 0911230950 + -INDIGO- 0914231336 2 2 $MOL - -INDIGO-09112309502D + -INDIGO-09142313362D 9 8 0 0 0 0 0 0 0 0999 V2000 - 1.8148 -8.2184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6595 -7.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5043 -8.2184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3490 -7.7307 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1937 -8.2184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0384 -7.7307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8832 -8.2184 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7279 -7.7307 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5726 -8.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8618 -8.5809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7065 -8.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5512 -8.5809 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3959 -8.0932 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2407 -8.5809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0854 -8.0932 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9301 -8.5809 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7748 -8.0932 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6195 -8.5809 0.0000 H 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 @@ -28,27 +28,27 @@ $MOL M END $MOL - -INDIGO-09112309502D + -INDIGO-09142313362D 2 1 0 0 0 0 0 0 0 0999 V2000 - 11.3876 -8.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5942 -7.5358 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4345 -8.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6412 -7.8983 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END $MOL - -INDIGO-09112309502D + -INDIGO-09142313362D 9 8 0 0 0 0 0 0 0 0999 V2000 - 18.0869 -8.3392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9317 -7.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7764 -8.3392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6211 -7.8515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4658 -8.3392 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3106 -7.8515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1553 -8.3392 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0000 -7.8515 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8447 -8.3392 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 18.1339 -8.7017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9786 -8.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8233 -8.7017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6681 -8.2140 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5128 -8.7017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 22.3575 -8.2140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2022 -8.7017 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0469 -8.2140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8917 -8.7017 0.0000 Br 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 @@ -60,8 +60,8 @@ $MOL M END $MOL - -INDIGO-09112309502D + -INDIGO-09142313362D 1 0 0 0 0 0 0 0 0 0999 V2000 - 27.9413 -8.1588 0.0000 H2 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9882 -8.5213 0.0000 H2 0 0 0 0 0 0 0 0 0 0 0 0 M END diff --git a/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol b/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol index 4ff2001b72..cd6a0b5408 100644 --- a/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol +++ b/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol @@ -1,24 +1,24 @@ - Ketcher 91123 9502D 1 1.00000 0.00000 0 + Ketcher 9142313362D 1 1.00000 0.00000 0 17 16 0 0 0 0 0 0 0 0999 V2000 - 9.5038 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3698 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2359 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1019 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9679 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8339 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7000 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5660 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4320 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2980 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1641 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0302 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8961 -9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9338 -8.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1926 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1586 -7.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4174 -6.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8788 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7448 -9.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6109 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4770 -9.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3429 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2090 -9.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0751 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9411 -9.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8071 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6731 -9.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5392 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.4052 -9.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2712 -9.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3088 -9.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5676 -8.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5337 -7.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7925 -6.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 diff --git a/ketcher-autotests/tests/test-data/markush-expected.mol b/ketcher-autotests/tests/test-data/markush-expected.mol index 35e98f65f0..2d386f3257 100644 --- a/ketcher-autotests/tests/test-data/markush-expected.mol +++ b/ketcher-autotests/tests/test-data/markush-expected.mol @@ -7,18 +7,18 @@ $HDR $END HDR $CTAB 12 12 0 0 0 0 0 0 0 0999 V2000 - 15.1702 -6.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9016 -6.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0376 -5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9016 -7.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1702 -7.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0398 -7.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0376 -4.8743 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2992 -5.8702 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3035 -7.8790 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0398 -8.8704 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7646 -7.8723 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7663 -5.8734 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9812 -6.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7126 -6.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8486 -6.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7126 -7.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9812 -7.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8508 -8.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8486 -5.4743 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1103 -6.4702 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1145 -8.4790 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8508 -9.4704 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 17.5756 -8.4723 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 17.5773 -6.4734 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 5 6 2 0 0 0 0 2 3 1 0 0 0 0 @@ -39,19 +39,19 @@ $RGP 1 $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 - 12.7617 -10.5257 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5727 -11.1257 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 1 M END $END CTAB $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 - 15.1412 -10.5257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9523 -11.1257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 1 M END $END CTAB $CTAB 1 0 0 0 0 0 0 0 0 0999 V2000 - 17.4828 -10.5257 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2939 -11.1257 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 M APO 1 1 1 M END $END CTAB diff --git a/ketcher-autotests/tests/test-data/mdl-rxnfile-v2000-expected.rxn b/ketcher-autotests/tests/test-data/mdl-rxnfile-v2000-expected.rxn index 5e1096e1f0..8af29efe30 100644 --- a/ketcher-autotests/tests/test-data/mdl-rxnfile-v2000-expected.rxn +++ b/ketcher-autotests/tests/test-data/mdl-rxnfile-v2000-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0911231000 + -INDIGO- 0914231341 1 1 1 $MOL - -INDIGO-09112310002D + -INDIGO-09142313412D 6 6 0 0 0 0 0 0 0 0999 V2000 10.0723 -7.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-09112310002D + -INDIGO-09142313412D 6 6 0 0 0 0 0 0 0 0999 V2000 18.3473 -7.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -41,7 +41,7 @@ $MOL M END $MOL - -INDIGO-09112310002D + -INDIGO-09142313412D 1 0 0 0 0 0 0 0 0 0999 V2000 14.8375 -7.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/mdl-rxnfile-v3000-expected.rxn b/ketcher-autotests/tests/test-data/mdl-rxnfile-v3000-expected.rxn index 9836e551b6..5d8829ca32 100644 --- a/ketcher-autotests/tests/test-data/mdl-rxnfile-v3000-expected.rxn +++ b/ketcher-autotests/tests/test-data/mdl-rxnfile-v3000-expected.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 0911231000 + -INDIGO- 0914231341 M V30 COUNTS 1 1 1 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/mol-1848-to-compare-expectedV2000.mol b/ketcher-autotests/tests/test-data/mol-1848-to-compare-expectedV2000.mol index 10d3197964..1647800e63 100644 --- a/ketcher-autotests/tests/test-data/mol-1848-to-compare-expectedV2000.mol +++ b/ketcher-autotests/tests/test-data/mol-1848-to-compare-expectedV2000.mol @@ -1,5 +1,5 @@ - Ketcher 91123 9502D 1 1.00000 0.00000 0 + Ketcher 9142313362D 1 1.00000 0.00000 0 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/mol_1855_to_open-expected.mol b/ketcher-autotests/tests/test-data/mol_1855_to_open-expected.mol index 316364fbd6..6c62bed6a3 100644 --- a/ketcher-autotests/tests/test-data/mol_1855_to_open-expected.mol +++ b/ketcher-autotests/tests/test-data/mol_1855_to_open-expected.mol @@ -1,34 +1,34 @@ - Ketcher 91123 9492D 1 1.00000 0.00000 0 + Ketcher 9142313352D 1 1.00000 0.00000 0 27 26 0 0 0 0 0 0 0 0999 V2000 - 7.3388 -5.4563 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 8.2048 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0709 -5.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9369 -4.9563 0.0000 Q 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8029 -5.4563 0.0000 A 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6689 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5350 -5.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4010 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2670 -5.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1330 -4.9563 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 - 15.9990 -5.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8651 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7311 -5.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5971 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4631 -5.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3292 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1952 -5.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0612 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8029 -6.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9369 -6.9563 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6689 -6.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6689 -7.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5350 -8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5350 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4010 -9.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4010 -10.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2670 -11.4562 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7138 -5.5500 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 + 8.5798 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4459 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3119 -5.0500 0.0000 Q 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1779 -5.5500 0.0000 A 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0439 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9100 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7760 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6420 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5080 -5.0500 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 + 16.3740 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2401 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.1061 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9721 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8381 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7042 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5702 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4362 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1779 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3119 -7.0500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0439 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0439 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9100 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9100 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7760 -10.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7760 -11.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6420 -11.5500 0.0000 L 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/multiple-group-data-expected.mol b/ketcher-autotests/tests/test-data/multiple-group-data-expected.mol index 48aeb30f05..3ca4574c85 100644 --- a/ketcher-autotests/tests/test-data/multiple-group-data-expected.mol +++ b/ketcher-autotests/tests/test-data/multiple-group-data-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09112310072D + -INDIGO-09142313452D 7 6 0 0 0 0 0 0 0 0999 V2000 12.4769 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/one-structure-with-abs-flag-expected.mol b/ketcher-autotests/tests/test-data/one-structure-with-abs-flag-expected.mol index e4d571d6b6..164e538409 100644 --- a/ketcher-autotests/tests/test-data/one-structure-with-abs-flag-expected.mol +++ b/ketcher-autotests/tests/test-data/one-structure-with-abs-flag-expected.mol @@ -1,31 +1,31 @@ - Ketcher 91123 9542D 1 1.00000 0.00000 0 + Ketcher 9142313392D 1 1.00000 0.00000 0 24 24 0 0 1 0 0 0 0 0999 V2000 - 7.1037 -7.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4442 -9.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2709 -9.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3319 -7.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1542 -7.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8566 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8458 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5279 -7.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0789 -7.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4194 -9.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2461 -9.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3071 -7.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1294 -7.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8318 -8.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8210 -8.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5031 -7.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1291 -7.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4696 -9.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2963 -9.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3573 -7.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1796 -7.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8820 -8.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8712 -8.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5533 -7.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4787 -7.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8192 -9.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6459 -9.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7069 -7.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5292 -7.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2316 -8.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2208 -8.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9029 -7.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4539 -7.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7944 -9.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6211 -9.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6821 -7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5044 -7.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2068 -8.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1960 -8.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8781 -7.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5041 -7.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8446 -9.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6713 -9.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7323 -7.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5546 -7.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2570 -8.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2462 -8.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9283 -7.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 4 1 0 0 0 8 7 1 0 0 0 4 5 1 0 0 0 diff --git a/ketcher-autotests/tests/test-data/r-group-V3000-expectedV3000.rxn b/ketcher-autotests/tests/test-data/r-group-V3000-expectedV3000.rxn index bd2697323f..d33bfea7c0 100644 --- a/ketcher-autotests/tests/test-data/r-group-V3000-expectedV3000.rxn +++ b/ketcher-autotests/tests/test-data/r-group-V3000-expectedV3000.rxn @@ -1,16 +1,16 @@ $RXN V3000 - -INDIGO- 0911230950 + -INDIGO- 0914231336 M V30 COUNTS 1 1 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 4 3 0 0 0 M V30 BEGIN ATOM -M V30 1 C 10.3029 -7.6875 0.0 0 -M V30 2 R# 11.1689 -7.1875 0.0 0 RGROUPS=(1 1) -M V30 3 C 9.43683 -7.1875 0.0 0 -M V30 4 C 10.3029 -8.6875 0.0 0 +M V30 1 C 10.4903 -8.10357 0.0 0 +M V30 2 R# 11.3563 -7.60357 0.0 0 RGROUPS=(1 1) +M V30 3 C 9.62423 -7.60357 0.0 0 +M V30 4 C 10.4903 -9.10357 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 4 @@ -23,11 +23,11 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 5 4 0 0 0 M V30 BEGIN ATOM -M V30 1 C 16.8743 -7.58036 0.0 0 -M V30 2 C 17.7403 -7.08036 0.0 0 -M V30 3 C 18.6064 -7.58036 0.0 0 -M V30 4 C 19.4723 -7.08036 0.0 0 -M V30 5 R# 20.3384 -7.58036 0.0 0 RGROUPS=(1 2) +M V30 1 C 17.0617 -7.99643 0.0 0 +M V30 2 C 17.9277 -7.49643 0.0 0 +M V30 3 C 18.7938 -7.99643 0.0 0 +M V30 4 C 19.6597 -7.49643 0.0 0 +M V30 5 R# 20.5258 -7.99643 0.0 0 RGROUPS=(1 2) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 diff --git a/ketcher-autotests/tests/test-data/r-group-with-allkind-attachment-points-expectedV3000.mol b/ketcher-autotests/tests/test-data/r-group-with-allkind-attachment-points-expectedV3000.mol index bb62455d10..9697a30893 100644 --- a/ketcher-autotests/tests/test-data/r-group-with-allkind-attachment-points-expectedV3000.mol +++ b/ketcher-autotests/tests/test-data/r-group-with-allkind-attachment-points-expectedV3000.mol @@ -1,5 +1,5 @@ - -INDIGO-09112310042D + -INDIGO-09142313442D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/reaction-with-arrow-and-plus-expected.rxn b/ketcher-autotests/tests/test-data/reaction-with-arrow-and-plus-expected.rxn index 8fe344dcb1..af14f335bf 100644 --- a/ketcher-autotests/tests/test-data/reaction-with-arrow-and-plus-expected.rxn +++ b/ketcher-autotests/tests/test-data/reaction-with-arrow-and-plus-expected.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 0911231001 + -INDIGO- 0914231342 1 2 $MOL - -INDIGO-09112310012D + -INDIGO-09142313422D 9 8 0 0 0 0 0 0 0 0999 V2000 - 5.6643 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5303 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2624 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1284 -7.7875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3964 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9945 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8605 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7265 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5925 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8375 -8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7035 -8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4356 -8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3016 -8.1000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5696 -8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1676 -8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0336 -8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8997 -8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7657 -8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 @@ -28,22 +28,22 @@ $MOL M END $MOL - -INDIGO-09112310012D + -INDIGO-09142313422D 1 0 0 0 0 0 0 0 0 0999 V2000 - 24.1394 -7.7625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3125 -8.0750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-09112310012D + -INDIGO-09142313422D 6 5 0 0 0 0 0 0 0 0999 V2000 - 17.4688 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3349 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2009 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0669 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9329 -7.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7990 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6420 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5080 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3740 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2400 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1061 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9721 -8.5000 0.0000 C 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/reaction-with-arrow-and-plus-expectedV3000.rxn b/ketcher-autotests/tests/test-data/reaction-with-arrow-and-plus-expectedV3000.rxn index cae0a15edc..2fb0b44ab2 100644 --- a/ketcher-autotests/tests/test-data/reaction-with-arrow-and-plus-expectedV3000.rxn +++ b/ketcher-autotests/tests/test-data/reaction-with-arrow-and-plus-expectedV3000.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 0911231001 + -INDIGO- 0914231342 M V30 COUNTS 1 2 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/rxn-1849-to-compare-expectedV2000.rxn b/ketcher-autotests/tests/test-data/rxn-1849-to-compare-expectedV2000.rxn index 7b2d4fda93..b26bfccb27 100644 --- a/ketcher-autotests/tests/test-data/rxn-1849-to-compare-expectedV2000.rxn +++ b/ketcher-autotests/tests/test-data/rxn-1849-to-compare-expectedV2000.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0911230951 + -INDIGO- 0914231336 1 1 $MOL - -INDIGO-09112309512D + -INDIGO-09142313362D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-09112309512D + -INDIGO-09142313362D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/sec-butyl-abr-expectedV2000.rxn b/ketcher-autotests/tests/test-data/sec-butyl-abr-expectedV2000.rxn index 4e7adb46a9..8174d254de 100644 --- a/ketcher-autotests/tests/test-data/sec-butyl-abr-expectedV2000.rxn +++ b/ketcher-autotests/tests/test-data/sec-butyl-abr-expectedV2000.rxn @@ -1,18 +1,18 @@ $RXN - -INDIGO- 0911230950 + -INDIGO- 0914231336 2 1 $MOL - -INDIGO-09112309502D + -INDIGO-09142313362D 5 5 0 0 0 0 0 0 0 0999 V2000 - 13.0187 -9.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9382 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3508 -7.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6866 -7.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0993 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1022 -9.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0217 -8.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4343 -7.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7701 -7.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1827 -8.9167 0.0000 C 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 @@ -21,19 +21,19 @@ $MOL M END $MOL - -INDIGO-09112309502D + -INDIGO-09142313362D 10 9 0 0 0 0 0 0 0 0999 V2000 - 3.1451 -8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9553 -7.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7654 -8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5755 -7.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3856 -8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1957 -7.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0058 -8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8159 -7.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6260 -8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0058 -9.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2286 -8.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0387 -8.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8489 -8.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6590 -8.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4691 -8.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2792 -8.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0893 -8.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8994 -8.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7095 -8.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0893 -9.5945 0.0000 C 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 @@ -52,26 +52,26 @@ M SDI 1 4 0.0000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-09112309502D + -INDIGO-09142313362D 17 17 0 0 0 0 0 0 0 0999 V2000 - 20.3569 -8.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5468 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7367 -8.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1670 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9772 -8.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7873 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5974 -8.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4075 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2176 -8.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0278 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8379 -8.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0278 -7.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2709 -6.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5600 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4955 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7846 -6.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2176 -9.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4404 -9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6303 -8.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8202 -9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2505 -8.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0607 -9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8708 -8.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.6809 -9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4910 -8.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3011 -9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1112 -8.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9214 -9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1112 -7.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3544 -7.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.6435 -6.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.5790 -6.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.8681 -7.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3011 -10.1890 0.0000 C 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 1 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/sec_butyl_abr-expected.mol b/ketcher-autotests/tests/test-data/sec_butyl_abr-expected.mol index 31339d256a..2bb2d3e86a 100644 --- a/ketcher-autotests/tests/test-data/sec_butyl_abr-expected.mol +++ b/ketcher-autotests/tests/test-data/sec_butyl_abr-expected.mol @@ -1,5 +1,5 @@ - Ketcher 91123 9492D 1 1.00000 0.00000 0 + Ketcher 9142313352D 1 1.00000 0.00000 0 10 9 0 0 0 0 0 0 0 0999 V2000 9.8788 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/sec_butyl_abr_V3000-expected.mol b/ketcher-autotests/tests/test-data/sec_butyl_abr_V3000-expected.mol index 3443e221cb..1bea1f4fa2 100644 --- a/ketcher-autotests/tests/test-data/sec_butyl_abr_V3000-expected.mol +++ b/ketcher-autotests/tests/test-data/sec_butyl_abr_V3000-expected.mol @@ -1,20 +1,20 @@ - -INDIGO-09112309502D + -INDIGO-09142313362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 10 9 1 0 0 M V30 BEGIN ATOM -M V30 1 C 11.5275 -7.72507 0.0 0 -M V30 2 C 12.3935 -7.225 0.0 0 -M V30 3 C 13.2594 -7.72507 0.0 0 -M V30 4 C 14.1255 -7.225 0.0 0 -M V30 5 C 14.9915 -7.72507 0.0 0 -M V30 6 C 15.8575 -7.225 0.0 0 -M V30 7 C 16.7235 -7.72507 0.0 0 -M V30 8 C 16.7235 -8.725 0.0 0 -M V30 9 C 17.5896 -7.22513 0.0 0 -M V30 10 C 18.4555 -7.7252 0.0 0 +M V30 1 C 9.87893 -8.3 0.0 0 +M V30 2 C 10.745 -7.79994 0.0 0 +M V30 3 C 11.6109 -8.3 0.0 0 +M V30 4 C 12.477 -7.79994 0.0 0 +M V30 5 C 13.343 -8.3 0.0 0 +M V30 6 C 14.209 -7.79994 0.0 0 +M V30 7 C 15.075 -8.3 0.0 0 +M V30 8 C 15.0749 -9.29993 0.0 0 +M V30 9 C 15.9411 -7.80007 0.0 0 +M V30 10 C 16.807 -8.30013 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/spiro-expected.mol b/ketcher-autotests/tests/test-data/spiro-expected.mol index 5aa1e11bdd..4421ba9801 100644 --- a/ketcher-autotests/tests/test-data/spiro-expected.mol +++ b/ketcher-autotests/tests/test-data/spiro-expected.mol @@ -1,36 +1,36 @@ - -INDIGO-09112309502D + -INDIGO-09142313362D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 30 0 0 0 M V30 BEGIN ATOM -M V30 1 C 10.488 -5.43955 0.0 0 -M V30 2 C 10.488 -6.43968 0.0 0 -M V30 3 C 11.3541 -6.93964 0.0 0 -M V30 4 C 12.2201 -6.43968 0.0 0 -M V30 5 C 12.2201 -5.43955 0.0 0 -M V30 6 C 11.3541 -4.93959 0.0 0 -M V30 7 C 11.9613 -7.40564 0.0 0 -M V30 8 C 12.6684 -8.11274 0.0 0 -M V30 9 C 13.6344 -7.85389 0.0 0 -M V30 10 C 13.8932 -6.88793 0.0 0 -M V30 11 C 13.1861 -6.18083 0.0 0 -M V30 12 C 13.8931 -8.81985 0.0 0 -M V30 13 C 14.8591 -9.0787 0.0 0 -M V30 14 C 15.5662 -8.37149 0.0 0 -M V30 15 C 15.3073 -7.40564 0.0 0 -M V30 16 C 14.3415 -7.14678 0.0 0 -M V30 17 C 15.3073 -9.33745 0.0 0 -M V30 18 C 16.0144 -10.0446 0.0 0 -M V30 19 C 16.9803 -9.78571 0.0 0 -M V30 20 C 17.2391 -8.81985 0.0 0 -M V30 21 C 16.532 -8.11274 0.0 0 -M V30 22 C 17.2391 -10.7517 0.0 0 -M V30 23 C 18.205 -11.0104 0.0 0 -M V30 24 C 18.912 -10.3034 0.0 0 -M V30 25 C 18.6532 -9.33745 0.0 0 -M V30 26 C 17.6874 -9.0787 0.0 0 +M V30 1 C 10.863 -5.76455 0.0 0 +M V30 2 C 10.863 -6.76468 0.0 0 +M V30 3 C 11.7291 -7.26464 0.0 0 +M V30 4 C 12.5951 -6.76468 0.0 0 +M V30 5 C 12.5951 -5.76455 0.0 0 +M V30 6 C 11.7291 -5.26459 0.0 0 +M V30 7 C 12.3363 -7.73064 0.0 0 +M V30 8 C 13.0434 -8.43774 0.0 0 +M V30 9 C 14.0094 -8.17889 0.0 0 +M V30 10 C 14.2682 -7.21293 0.0 0 +M V30 11 C 13.5611 -6.50583 0.0 0 +M V30 12 C 14.2681 -9.14485 0.0 0 +M V30 13 C 15.2341 -9.4037 0.0 0 +M V30 14 C 15.9412 -8.69649 0.0 0 +M V30 15 C 15.6823 -7.73064 0.0 0 +M V30 16 C 14.7165 -7.47178 0.0 0 +M V30 17 C 15.6823 -9.66245 0.0 0 +M V30 18 C 16.3894 -10.3696 0.0 0 +M V30 19 C 17.3553 -10.1107 0.0 0 +M V30 20 C 17.6141 -9.14485 0.0 0 +M V30 21 C 16.907 -8.43774 0.0 0 +M V30 22 C 17.6141 -11.0767 0.0 0 +M V30 23 C 18.58 -11.3354 0.0 0 +M V30 24 C 19.287 -10.6284 0.0 0 +M V30 25 C 19.0282 -9.66245 0.0 0 +M V30 26 C 18.0624 -9.4037 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 5 6 diff --git a/ketcher-autotests/tests/test-data/sru-polymer-data-expected.mol b/ketcher-autotests/tests/test-data/sru-polymer-data-expected.mol index afbe369a00..f35dbe0081 100644 --- a/ketcher-autotests/tests/test-data/sru-polymer-data-expected.mol +++ b/ketcher-autotests/tests/test-data/sru-polymer-data-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09112310082D + -INDIGO-09142313452D 15 14 0 0 0 0 0 0 0 0999 V2000 9.0128 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/structure-with-stereo-bonds-expectedV3000.mol b/ketcher-autotests/tests/test-data/structure-with-stereo-bonds-expectedV3000.mol index 7907d5d24d..ff3f64432c 100644 --- a/ketcher-autotests/tests/test-data/structure-with-stereo-bonds-expectedV3000.mol +++ b/ketcher-autotests/tests/test-data/structure-with-stereo-bonds-expectedV3000.mol @@ -1,5 +1,5 @@ - -INDIGO-09112309522D + -INDIGO-09142313372D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/superatom-all-chain-expected.mol b/ketcher-autotests/tests/test-data/superatom-all-chain-expected.mol index 8e9d016194..ac978c9cd0 100644 --- a/ketcher-autotests/tests/test-data/superatom-all-chain-expected.mol +++ b/ketcher-autotests/tests/test-data/superatom-all-chain-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09112310082D + -INDIGO-09142313462D 9 8 0 0 0 0 0 0 0 0999 V2000 11.6109 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/three-structure-enantiomer-expected.mol b/ketcher-autotests/tests/test-data/three-structure-enantiomer-expected.mol index 89aa22215a..ebea8d7bc1 100644 --- a/ketcher-autotests/tests/test-data/three-structure-enantiomer-expected.mol +++ b/ketcher-autotests/tests/test-data/three-structure-enantiomer-expected.mol @@ -1,5 +1,5 @@ - Ketcher 91123 9552D 1 1.00000 0.00000 0 + Ketcher 9142313392D 1 1.00000 0.00000 0 24 24 0 0 0 0 0 0 0 0999 V2000 7.4787 -7.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/utils/common/loaders/waitForLoad/waitForLoad.ts b/ketcher-autotests/tests/utils/common/loaders/waitForLoad/waitForLoad.ts index b576973a80..89e32f1287 100644 --- a/ketcher-autotests/tests/utils/common/loaders/waitForLoad/waitForLoad.ts +++ b/ketcher-autotests/tests/utils/common/loaders/waitForLoad/waitForLoad.ts @@ -30,9 +30,7 @@ export const waitForLoad = async (page: Page, callback: VoidFunction) => { callback(); if (await page.locator('[role=dialog]').isVisible()) { - await page.waitForSelector('[role=dialog][data-testid=info-modal-body]', { - state: 'detached', - }); + await page.waitForSelector('[role=dialog]', { state: 'detached' }); } if (await page.locator('.loading-spinner').isVisible()) { diff --git a/ketcher-autotests/tests/utils/files/readFile.ts b/ketcher-autotests/tests/utils/files/readFile.ts index 8150be2cd8..fa0dbabc4e 100644 --- a/ketcher-autotests/tests/utils/files/readFile.ts +++ b/ketcher-autotests/tests/utils/files/readFile.ts @@ -9,8 +9,8 @@ import { waitForLoad, delay, takeEditorScreenshot, - waitForRender, } from '@utils'; + import { MolfileFormat } from 'ketcher-core'; import { getSmiles, getInchi } from '@utils/formats'; @@ -41,21 +41,24 @@ export async function openFileAndAddToCanvas(filename: string, page: Page) { await waitForLoad(page, async () => { await pressButton(page, 'Add to Canvas'); }); - await waitForRender(page, async () => { - await clickInTheMiddleOfTheScreen(page); - }); + await clickInTheMiddleOfTheScreen(page); } export async function pasteFromClipboardAndAddToCanvas( page: Page, fillStructure: string, + needToWait = true, ) { await selectTopPanelButton(TopPanelButton.Open, page); await page.getByText('Paste from clipboard').click(); await page.getByRole('dialog').getByRole('textbox').fill(fillStructure); - await waitForLoad(page, async () => { + if (needToWait) { + await waitForLoad(page, async () => { + await pressButton(page, 'Add to Canvas'); + }); + } else { await pressButton(page, 'Add to Canvas'); - }); + } } export async function receiveMolFileComparisonData( diff --git a/ketcher-autotests/tests/utils/selectors/templateModal.ts b/ketcher-autotests/tests/utils/selectors/templateModal.ts index ff7897d151..2333163651 100644 --- a/ketcher-autotests/tests/utils/selectors/templateModal.ts +++ b/ketcher-autotests/tests/utils/selectors/templateModal.ts @@ -1,4 +1,4 @@ -import { Page } from '@playwright/test'; +import { Page, expect } from '@playwright/test'; import { LeftPanelButton, clickInTheMiddleOfTheScreen, @@ -98,6 +98,7 @@ export async function selectSaltsAndSolvents( ) { const saltsButton = page.locator(`div[title*="${saltsName}"] > div`).first(); await saltsButton.click(); + await expect(page.getByTestId('templates-modal')).toHaveCount(0); } export async function selectFunctionalGroups( diff --git a/package-lock.json b/package-lock.json index 0943d86534..f80dda0283 100644 --- a/package-lock.json +++ b/package-lock.json @@ -803,12 +803,31 @@ "ketcher-core": "*" }, "devDependencies": { - "@playwright/test": "^1.36.1", + "@playwright/test": "1.37.0", "eslint": "^8.44.0", "lint-staged": "^13.1.2", "prettier": "2.8.4" } }, + "ketcher-autotests/node_modules/@playwright/test": { + "version": "1.37.0", + "resolved": "https://registry.npmjs.org/@playwright/test/-/test-1.37.0.tgz", + "integrity": "sha512-181WBLk4SRUyH1Q96VZl7BP6HcK0b7lbdeKisn3N/vnjitk+9HbdlFz/L5fey05vxaAhldIDnzo8KUoy8S3mmQ==", + "dev": true, + "dependencies": { + "@types/node": "*", + "playwright-core": "1.37.0" + }, + "bin": { + "playwright": "cli.js" + }, + "engines": { + "node": ">=16" + }, + "optionalDependencies": { + "fsevents": "2.3.2" + } + }, "ketcher-autotests/node_modules/chalk": { "version": "5.2.0", "resolved": "https://registry.npmjs.org/chalk/-/chalk-5.2.0.tgz", @@ -1033,6 +1052,18 @@ "node": ">=0.10" } }, + "ketcher-autotests/node_modules/playwright-core": { + "version": "1.37.0", + "resolved": "https://registry.npmjs.org/playwright-core/-/playwright-core-1.37.0.tgz", + "integrity": "sha512-1c46jhTH/myQw6sesrcuHVtLoSNfJv8Pfy9t3rs6subY7kARv0HRw5PpyfPYPpPtQvBOmgbE6K+qgYUpj81LAA==", + "dev": true, + "bin": { + "playwright-core": "cli.js" + }, + "engines": { + "node": ">=16" + } + }, "ketcher-autotests/node_modules/prettier": { "version": "2.8.4", "resolved": "https://registry.npmjs.org/prettier/-/prettier-2.8.4.tgz", @@ -4577,25 +4608,6 @@ "node": ">= 8" } }, - "node_modules/@playwright/test": { - "version": "1.36.1", - "resolved": "https://registry.npmjs.org/@playwright/test/-/test-1.36.1.tgz", - "integrity": "sha512-YK7yGWK0N3C2QInPU6iaf/L3N95dlGdbsezLya4n0ZCh3IL7VgPGxC6Gnznh9ApWdOmkJeleT2kMTcWPRZvzqg==", - "dev": true, - "dependencies": { - "@types/node": "*", - "playwright-core": "1.36.1" - }, - "bin": { - "playwright": "cli.js" - }, - "engines": { - "node": ">=16" - }, - "optionalDependencies": { - "fsevents": "2.3.2" - } - }, "node_modules/@pmmmwh/react-refresh-webpack-plugin": { "version": "0.5.4", "license": "MIT", @@ -17869,18 +17881,6 @@ "node": ">=4" } }, - "node_modules/playwright-core": { - "version": "1.36.1", - "resolved": "https://registry.npmjs.org/playwright-core/-/playwright-core-1.36.1.tgz", - "integrity": "sha512-7+tmPuMcEW4xeCL9cp9KxmYpQYHKkyjwoXRnoeTowaeNat8PoBMk/HwCYhqkH2fRkshfKEOiVus/IhID2Pg8kg==", - "dev": true, - "bin": { - "playwright-core": "cli.js" - }, - "engines": { - "node": ">=16" - } - }, "node_modules/playwright-testing": { "resolved": "ketcher-autotests", "link": true diff --git a/packages/ketcher-react/src/script/ui/dialog/template/TemplateTable.tsx b/packages/ketcher-react/src/script/ui/dialog/template/TemplateTable.tsx index 8f44f083c4..ebdb618b18 100644 --- a/packages/ketcher-react/src/script/ui/dialog/template/TemplateTable.tsx +++ b/packages/ketcher-react/src/script/ui/dialog/template/TemplateTable.tsx @@ -79,6 +79,7 @@ const TemplateTable: FC = (props) => { className={`${classes.tableContent} ${ titleRows === 1 ? classes.oneRowTitleTable : classes.twoRowsTitleTable }`} + data-testId="templates-modal" > {templates.map((tmpl, i) => { return ( diff --git a/packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.jsx b/packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.jsx index 2140011d78..f631194eb6 100644 --- a/packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.jsx +++ b/packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.jsx @@ -328,7 +328,6 @@ class SaveDialog extends Component { ); const PreviewContent = ({ format }) => { - console.log(format); return (

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