From 3e846bf7dc59be0053ca4f61f62b957bbe6c2965 Mon Sep 17 00:00:00 2001 From: Olga <70894460+OlgaMazurina@users.noreply.github.com> Date: Tue, 19 Sep 2023 13:56:04 +0200 Subject: [PATCH] Autotests: #3168 - Open and Save files (Mol-files) (#3206) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * #3168 – Autotests - Open and Save Mol-files * #3168 - add testes * #3168 - fix test * #3168 - start fix comments to mr * #3168 - fix comments to mr * #3168 - add a loop * #3168 - rename files * #3168 - add loop and rename files * #3168 - small fix * #3168 - small fix * #3168 - replace fixme to skip * #3168 - the last fix without comment * #3168 - fix comment * #3168 - small fix * #3168 - small fix * #3168 - add waitForPageInit --------- Co-authored-by: Olga Mazurina --- .../MOL-Files/mol-files.spec.ts | 248 ++ ...rrocene-radical03-mol-1-chromium-linux.png | Bin 0 -> 15173 bytes ...rrocene-radical08-mol-1-chromium-linux.png | Bin 0 -> 17405 bytes ...rrocene-radical06-mol-1-chromium-linux.png | Bin 0 -> 31135 bytes ...rrocene-radical04-mol-1-chromium-linux.png | Bin 0 -> 30782 bytes ...rrocene-radical05-mol-1-chromium-linux.png | Bin 0 -> 30386 bytes ...rrocene-radical01-mol-1-chromium-linux.png | Bin 0 -> 25125 bytes ...rrocene-radical07-mol-1-chromium-linux.png | Bin 0 -> 30689 bytes ...rrocene-radical02-mol-1-chromium-linux.png | Bin 0 -> 24449 bytes ...00-symbols-1-2---open-1-chromium-linux.png | Bin 0 -> 146524 bytes ...p-from-v3000-mol-file-1-chromium-linux.png | Bin 0 -> 16720 bytes ...tructure-as-mol-V3000-1-chromium-linux.png | Bin 0 -> 18576 bytes ...rrocene-radical01-mol-1-chromium-linux.png | Bin 0 -> 25125 bytes ...rrocene-radical02-mol-1-chromium-linux.png | Bin 0 -> 24449 bytes ...rrocene-radical03-mol-1-chromium-linux.png | Bin 0 -> 15173 bytes ...rrocene-radical04-mol-1-chromium-linux.png | Bin 0 -> 30782 bytes ...rrocene-radical05-mol-1-chromium-linux.png | Bin 0 -> 30386 bytes ...rrocene-radical06-mol-1-chromium-linux.png | Bin 0 -> 31135 bytes ...rrocene-radical07-mol-1-chromium-linux.png | Bin 0 -> 30689 bytes ...rrocene-radical08-mol-1-chromium-linux.png | Bin 0 -> 17405 bytes ...lid-molfiles-with-NaN-1-chromium-linux.png | Bin 0 -> 10550 bytes ...e-to-attachment-point-1-chromium-linux.png | Bin 0 -> 19894 bytes ...ect-padding-for-M-ALS-1-chromium-linux.png | Bin 0 -> 10349 bytes ...Alias-and-Pseudoatoms-1-chromium-linux.png | Bin 0 -> 9530 bytes ...-file-contains-Rgroup-1-chromium-linux.png | Bin 0 -> 16720 bytes ...e-contains-Sgroup---2-1-chromium-linux.png | Bin 0 -> 16338 bytes ...-file-contains-Sgroup-1-chromium-linux.png | Bin 0 -> 18576 bytes ...more-than-900-symbols-1-chromium-linux.png | Bin 0 -> 146524 bytes ...ve-file-with-S-Groups-1-chromium-linux.png | Bin 0 -> 16364 bytes ...-with-bond-properties-1-chromium-linux.png | Bin 0 -> 11292 bytes ...e-with-assigned-Alias-1-chromium-linux.png | Bin 0 -> 10425 bytes ...p-from-v3000-mol-file-1-chromium-linux.png | Bin 0 -> 16720 bytes ...tructure-as-mol-V3000-1-chromium-linux.png | Bin 0 -> 18576 bytes .../alias-and-pseudoatoms-expected.mol | 20 + .../Molfiles-V2000/alias-and-pseudoatoms.mol | 20 + .../Molfiles-V2000/all-bond-properties.mol | 20 + .../Molfiles-V2000/attached-data-expected.mol | 2 +- .../Molfiles-V2000/benzoic-acid-with-na.mol | 25 + .../display-abbrev-groups-example.mol | 92 + .../ferrocene-radical(8)-expected.mol | 441 +++ .../ferrocene-radical-8-expected.mol | 441 +++ .../Molfiles-V2000/ferrocene-radical01.mol | 89 + .../Molfiles-V2000/ferrocene-radical02.mol | 62 + .../Molfiles-V2000/ferrocene-radical03.mol | 42 + .../Molfiles-V2000/ferrocene-radical04.mol | 94 + .../Molfiles-V2000/ferrocene-radical05.mol | 88 + .../Molfiles-V2000/ferrocene-radical06.mol | 98 + .../Molfiles-V2000/ferrocene-radical07.mol | 101 + .../Molfiles-V2000/ferrocene-radical08.mol | 62 + .../mol_1852_to_open-expected.mol | 20 + .../Molfiles-V2000/molfile-with-als.mol | 27 + .../sgroup-different-V2000-expected.mol | 84 + .../sgroup-different-expected.mol | 84 + .../Molfiles-V2000/sgroup-different.mol | 80 + .../atom-properties-V3000-expected.mol | 2 +- .../attached-data-V3000-expected.mol | 2 +- .../chain-with-alias-expected.mol | 31 + .../Molfiles-V3000/chain-with-alias.mol | 31 + .../marvin-bond-properties-V3000(1).mol | 54 + .../more-900-atoms-expected.mol | 2583 +++++++++++++++++ .../Molfiles-V3000/more-900-atoms.mol | 2583 +++++++++++++++++ .../Molfiles-V3000/multi-V3000-expected.mol | 130 + .../test-data/Molfiles-V3000/multi-V3000.mol | 126 + .../Molfiles-V3000/rgroup-V3000-expected.mol | 53 + .../test-data/Molfiles-V3000/rgroup-V3000.mol | 60 + .../Molfiles-V3000/sgroup-different-V3000.mol | 79 + .../tests/test-data/V2000-abs-expected.mol | 2 +- .../tests/test-data/V3000-abs-expected.mol | 2 +- .../test-data/heteroatoms-V3000-expected.mol | 2 +- .../tests/test-data/heteroatoms-expected.mol | 2 +- .../tests/test-data/ketcher (4)-expected.mol | 2 +- .../test-data/mol_1855_to_open-expected.mol | 2 +- .../test-data/sec_butyl_abr-expected.mol | 2 +- .../sec_butyl_abr_V3000-expected.mol | 2 +- .../tests/test-data/spiro-expected.mol | 2 +- 75 files changed, 7980 insertions(+), 12 deletions(-) create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-13480-structures-1-2---open-ferrocene-radical03-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-142f4-structures-1-2---open-ferrocene-radical08-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-22f5f-structures-1-2---open-ferrocene-radical06-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-6bc32-structures-1-2---open-ferrocene-radical04-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-75558-structures-1-2---open-ferrocene-radical05-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-b869c-structures-1-2---open-ferrocene-radical01-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-cc13a-structures-1-2---open-ferrocene-radical07-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-d830a-structures-1-2---open-ferrocene-radical02-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file---Open-Save-V3000-mol-file-contains-more-than-900-symbols-1-2---open-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file---Open-structure-with-R-Group-from-v3000-mol-file-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file---Save-structure-as-mol-V3000-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical01-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical02-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical03-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical04-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical05-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical06-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical07-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-Save-files-for-ferrocen-like-structures-1-2---open-ferrocene-radical08-mol-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Don-t-creates-invalid-molfiles-with-NaN-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Functional-group-name-layout-close-to-attachment-point-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-MDL-Molfile-v2000-Correct-padding-for-M-ALS-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-Alias-and-Pseudoatoms-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-V3000-mol-file-contains-Rgroup-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-V3000-mol-file-contains-Sgroup---2-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-V3000-mol-file-contains-Sgroup-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-V3000-mol-file-contains-more-than-900-symbols-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-file-with-S-Groups-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-structure-with-bond-properties-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-Save-v3000-mol-file-with-assigned-Alias-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Open-structure-with-R-Group-from-v3000-mol-file-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/Open-and-Save-file-Open-file-Save-structure-as-mol-V3000-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/alias-and-pseudoatoms-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/alias-and-pseudoatoms.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/all-bond-properties.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/benzoic-acid-with-na.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/display-abbrev-groups-example.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical(8)-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical-8-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical01.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical02.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical03.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical04.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical05.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical06.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical07.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/ferrocene-radical08.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1852_to_open-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/molfile-with-als.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/sgroup-different-V2000-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/sgroup-different-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V2000/sgroup-different.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/chain-with-alias-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/chain-with-alias.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/marvin-bond-properties-V3000(1).mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/more-900-atoms-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/more-900-atoms.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000-expected.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000.mol create mode 100644 ketcher-autotests/tests/test-data/Molfiles-V3000/sgroup-different-V3000.mol diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts index 84577258fa..ff5e163921 100644 --- a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts +++ b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts @@ -1,4 +1,5 @@ /* eslint-disable no-magic-numbers */ +import { MolfileFormat } from '@app/../packages/ketcher-core/dist'; import { expect, test } from '@playwright/test'; import { takeEditorScreenshot, @@ -547,3 +548,250 @@ test('Open V3000 file with R-Groups with Fragments', async ({ page }) => { await openFileAndAddToCanvas('RGroup-With-Fragments.mol', page); await takeEditorScreenshot(page); }); + +test.describe('Open and Save file', () => { + test.beforeEach(async ({ page }) => { + await waitForPageInit(page); + }); + + test.describe('Open file', () => { + /* + * Test case: EPMLSOPKET-1852, 1856, 1874, 1890, 1895, 1979, 8914, 12966, 4731, 5259, 1875, 1876, 12963 + * Description: The structure is correctly rendered on the canvas + */ + const files = [ + { + testName: 'Open/Save structure with bond properties', + path: 'Molfiles-V2000/all-bond-properties.mol', + }, + { + testName: 'Open/Save Alias and Pseudoatoms', + path: 'Molfiles-V2000/alias-and-pseudoatoms.mol', + }, + { + testName: 'Open/Save V3000 mol file contains Rgroup', + path: 'Molfiles-V3000/rgroup-V3000.mol', + }, + { + testName: 'Open/Save V3000 mol file contains more than 900 symbols', + path: 'Molfiles-V3000/more-900-atoms.mol', + }, + { + testName: 'Open/Save V3000 mol file contains Sgroup', + path: 'Molfiles-V3000/multi-V3000.mol', + }, + { + testName: 'Save structure as *.mol V3000', + path: 'Molfiles-V3000/multi-V3000.mol', + }, + { + testName: 'MDL Molfile v2000: Correct padding for M ALS', + path: 'Molfiles-V2000/molfile-with-als.mol', + }, + { + testName: 'Open structure with R-Group from v3000 mol file', + path: 'Molfiles-V3000/rgroup-V3000.mol', + }, + { + testName: 'Don`t creates invalid molfiles with "NaN"', + path: 'Molfiles-V2000/benzoic-acid-with-na.mol', + }, + { + testName: 'Functional group name layout close to attachment point', + path: 'Molfiles-V2000/display-abbrev-groups-example.mol', + }, + { + testName: 'Open/Save file with S-Groups', + path: 'Molfiles-V2000/sgroup-different.mol', + }, + { + testName: 'Open/Save V3000 mol file contains Sgroup - 2', + path: 'Molfiles-V3000/sgroup-different-V3000.mol', + }, + { + testName: 'Open/Save v3000 mol file with assigned Alias', + path: 'Molfiles-V3000/chain-with-alias.mol', + }, + ]; + + for (const file of files) { + test(`${file.testName}`, async ({ page }) => { + await openFileAndAddToCanvas(file.path, page); + await takeEditorScreenshot(page); + }); + } + }); + + test.describe('Save file', () => { + /* + * Test case: EPMLSOPKET-1856, 1874, 1890, 1895, 1875, 1876, 12963 + * Description: The saved structure is correctly rendered on the canvas + */ + const files = [ + { + testName: 'Open/Save Alias and Pseudoatoms', + pathToOpen: 'Molfiles-V2000/alias-and-pseudoatoms.mol', + pathToExpected: 'Molfiles-V2000/alias-and-pseudoatoms-expected.mol', + format: 'v2000', + }, + { + testName: 'Open/Save V3000 mol file contains Rgroup', + pathToOpen: 'Molfiles-V3000/rgroup-V3000.mol', + pathToExpected: 'Molfiles-V3000/rgroup-V3000-expected.mol', + format: 'v3000', + }, + { + testName: 'Open/Save V3000 mol file contains more than 900 symbols', + pathToOpen: 'Molfiles-V3000/more-900-atoms.mol', + pathToExpected: 'Molfiles-V3000/more-900-atoms-expected.mol', + format: 'v3000', + }, + { + testName: 'Open/Save V3000 mol file contains Sgroup', + pathToOpen: 'Molfiles-V3000/multi-V3000.mol', + pathToExpected: 'Molfiles-V3000/multi-V3000-expected.mol', + format: 'v3000', + }, + { + testName: 'Open/Save V3000 mol file contains Sgroup - 2', + pathToOpen: 'Molfiles-V3000/sgroup-different-V3000.mol', + pathToExpected: 'Molfiles-V2000/sgroup-different-V2000-expected.mol', + format: 'v2000', + }, + { + testName: 'Open/Save v3000 mol file with assigned Alias', + pathToOpen: 'Molfiles-V3000/chain-with-alias.mol', + pathToExpected: 'Molfiles-V3000/chain-with-alias-expected.mol', + format: 'v3000', + }, + ]; + + for (const file of files) { + test(`${file.testName}`, async ({ page }) => { + await openFileAndAddToCanvas(file.pathToOpen, page); + + const expectedFile = await getMolfile( + page, + file.format as MolfileFormat, + ); + await saveToFile(file.pathToExpected, expectedFile); + + const METADATA_STRING_INDEX = [1]; + const { fileExpected: molFileExpected, file: molFile } = + await receiveFileComparisonData({ + page, + expectedFileName: `tests/test-data/${file.pathToExpected}`, + fileFormat: file.format as MolfileFormat, + metaDataIndexes: METADATA_STRING_INDEX, + }); + + expect(molFile).toEqual(molFileExpected); + }); + } + }); + + test.skip('V3000 mol file contains different Bond properties', async ({ + page, + }) => { + /** + * Test case: EPMLSOPKET-1853 + * Description: Structre is correctly generated from Molstring and vise versa molstring is correctly generated from structure. + * A file with V3000 format is resaved in V2000 format + * + * Now we can`t open the file - `Convert error! Cannot deserialize input JSON.` + * https://github.com/epam/ketcher/issues/2378 + */ + + await openFileAndAddToCanvas( + 'Molfiles-V3000/marvin-bond-properties-V3000(1).mol', + page, + ); + + const expectedFile = await getMolfile(page, 'v2000'); + await saveToFile( + 'Molfiles-V2000/marvin-bond-properties-V3000-expected.mol', + expectedFile, + ); + + const METADATA_STRING_INDEX = [1]; + const { fileExpected: molFileExpected, file: molFile } = + await receiveFileComparisonData({ + page, + expectedFileName: + 'tests/test-data/Molfiles-V2000/marvin-bond-properties-V3000-expected.mol', + fileFormat: 'v2000', + metaDataIndexes: METADATA_STRING_INDEX, + }); + + expect(molFile).toEqual(molFileExpected); + }); + + for (let i = 1; i < 9; i++) { + test(`Open/Save files for ferrocen-like structures 1/2 - open ferrocene_radical0${i}.mol`, async ({ + page, + }) => { + /** + * Test case: EPMLSOPKET-1893(1) + * Description: Structures are rendered correctly + */ + + await openFileAndAddToCanvas( + `Molfiles-V2000/ferrocene-radical0${i}.mol`, + page, + ); + await takeEditorScreenshot(page); + await page.keyboard.press('Control+a'); + await page.keyboard.press('Delete'); + }); + } + + test('Open/Save files for ferrocen-like structures 2/2 - save', async ({ + page, + }) => { + /** + * Test case: EPMLSOPKET-1893(2) + * Description: Structures are rendered correctly. + * */ + + for (let i = 1; i < 9; i++) { + await openFileAndAddToCanvas( + `Molfiles-V2000/ferrocene-radical0${i}.mol`, + page, + ); + } + + const expectedFile = await getMolfile(page, 'v2000'); + await saveToFile( + 'Molfiles-V2000/ferrocene-radical-8-expected.mol', + expectedFile, + ); + + const METADATA_STRING_INDEX = [1]; + const { fileExpected: molFileExpected, file: molFile } = + await receiveFileComparisonData({ + page, + expectedFileName: + 'tests/test-data/Molfiles-V2000/ferrocene-radical-8-expected.mol', + fileFormat: 'v2000', + metaDataIndexes: METADATA_STRING_INDEX, + }); + + expect(molFile).toEqual(molFileExpected); + }); + + test('MDL Molfile v2000: Correct padding for M ALS 2/2 - check padding', async ({ + page, + }) => { + /** + * Test case: EPMLSOPKET-8914(2) + * Description: Files opens. + * Alias is located on the atom to which we assigned it + * */ + + await openFileAndAddToCanvas('Molfiles-V2000/molfile-with-als.mol', page); + const expectedFile = await getMolfile(page, 'v2000'); + const isCorrectPadding = expectedFile.includes('N '); + + expect(isCorrectPadding).toEqual(true); + }); +}); diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-13480-structures-1-2---open-ferrocene-radical03-mol-1-chromium-linux.png b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/MOL-Files/mol-files.spec.ts-snapshots/-Open-and-Save-file---Open-Save-files-for-ferr-13480-structures-1-2---open-ferrocene-radical03-mol-1-chromium-linux.png new file mode 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+M V30 END BOND +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/chain-with-alias.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/chain-with-alias.mol new file mode 100644 index 0000000000..379374c4ab --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/chain-with-alias.mol @@ -0,0 +1,31 @@ + + -INDIGO-08252310472D + + 0 0 0 0 0 0 0 0 0 0 0 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 12.65 -9.5 0.0 0 +M V30 2 C 13.516 -10.0 0.0 0 +M V30 3 C 14.3821 -9.5 0.0 0 +M V30 4 C 15.2481 -10.0 0.0 0 +M V30 5 C 16.1141 -9.5 0.0 0 +M V30 6 C 16.9801 -10.0 0.0 0 +M V30 7 C 17.8462 -9.5 0.0 0 +M V30 8 C 18.7122 -10.0 0.0 0 +M V30 9 C 19.5782 -9.5 0.0 0 +M V30 10 C 20.4442 -10.0 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 END BOND +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/marvin-bond-properties-V3000(1).mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/marvin-bond-properties-V3000(1).mol new file mode 100644 index 0000000000..d0a4660861 --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/marvin-bond-properties-V3000(1).mol @@ -0,0 +1,54 @@ + + Marvin 02211214592D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 22 20 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -7.7 0.88 0 0 +M V30 2 C -6.3663 1.65 0 0 +M V30 3 C -5.0326 0.88 0 0 +M V30 4 C -3.699 1.65 0 0 +M V30 5 C -2.3653 0.88 0 0 +M V30 6 C -1.0316 1.65 0 0 +M V30 7 C 0.3021 0.88 0 0 +M V30 8 C 1.6358 1.65 0 0 +M V30 9 C 2.9694 0.88 0 0 +M V30 10 C 4.3031 1.65 0 0 +M V30 11 C -7.7 -3.74 0 0 +M V30 12 C -6.3663 -2.97 0 0 +M V30 13 C -5.0326 -3.74 0 0 +M V30 14 C -3.699 -2.97 0 0 +M V30 15 C -2.3653 -3.74 0 0 +M V30 16 C -1.0316 -2.97 0 0 +M V30 17 C 0.3021 -3.74 0 0 +M V30 18 C 1.6358 -2.97 0 0 +M V30 19 C 2.9694 -3.74 0 0 +M V30 20 C 4.3031 -2.97 0 0 +M V30 21 C -9.0337 -2.97 0 0 +M V30 22 C 5.6368 -3.74 0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 TOPO=1 +M V30 3 1 3 4 +M V30 4 1 4 5 TOPO=2 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 11 12 +M V30 11 1 12 13 RXCTR=1 +M V30 12 1 13 14 +M V30 13 1 14 15 RXCTR=4 +M V30 14 1 15 16 +M V30 15 1 16 17 RXCTR=8 +M V30 16 1 17 18 +M V30 17 1 18 19 RXCTR=12 +M V30 18 1 19 20 +M V30 19 1 11 21 +M V30 20 1 20 22 RXCTR=-1 +M V30 END BOND +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/more-900-atoms-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/more-900-atoms-expected.mol new file mode 100644 index 0000000000..43124d057c --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/more-900-atoms-expected.mol @@ -0,0 +1,2583 @@ + + -INDIGO-09152313082D + + 0 0 0 0 0 0 0 0 0 0 0 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 1250 1321 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.9354 4.03632 0.0 0 +M V30 2 C 46.5125 2.29964 0.0 0 +M V30 3 C 25.3051 1.93265 0.0 0 +M V30 4 C 24.4368 1.43129 0.0 0 +M V30 5 C 24.9381 0.562952 0.0 0 +M V30 6 C 24.4368 -0.30539 0.0 0 +M V30 7 C 25.9156 -4.61229 0.0 0 +M V30 8 C 25.4143 -3.74395 0.0 0 +M V30 9 C 26.2826 -3.24259 0.0 0 +M V30 10 C 27.1509 -3.74395 0.0 0 +M V30 11 C 28.0193 -3.24259 0.0 0 +M V30 12 C 28.8876 -3.74395 0.0 0 +M V30 13 C 29.756 -3.24259 0.0 0 +M V30 14 C 30.6243 -3.74395 0.0 0 +M V30 15 C 31.4927 -3.24259 0.0 0 +M V30 16 C 32.361 -3.74395 0.0 0 +M V30 17 C 33.2293 -3.24259 0.0 0 +M V30 18 C 34.0978 -3.74395 0.0 0 +M V30 19 C 34.9661 -3.24259 0.0 0 +M V30 20 C 35.8345 -3.74395 0.0 0 +M V30 21 C 36.7028 -3.24259 0.0 0 +M V30 22 C 37.5712 -3.74395 0.0 0 +M V30 23 C 38.4395 -3.24259 0.0 0 +M V30 24 C 39.3078 -3.74395 0.0 0 +M V30 25 C 40.1762 -3.24259 0.0 0 +M V30 26 C 41.0445 -3.74395 0.0 0 +M V30 27 C 41.9129 -3.24259 0.0 0 +M V30 28 C 42.7812 -3.74395 0.0 0 +M V30 29 C 43.6496 -3.24259 0.0 0 +M V30 30 C 44.5179 -3.74395 0.0 0 +M V30 31 C 45.3862 -3.24259 0.0 0 +M V30 32 C 46.2546 -3.74395 0.0 0 +M V30 33 C 47.1229 -3.24259 0.0 0 +M V30 34 C 47.9913 -3.74395 0.0 0 +M V30 35 C 47.49 -2.87561 0.0 0 +M V30 36 C 47.9913 -2.00727 0.0 0 +M V30 37 C 47.49 -1.13893 0.0 0 +M V30 38 C 46.6216 -1.64028 0.0 0 +M V30 39 C 45.7532 -1.13893 0.0 0 +M V30 40 C 44.8849 -1.64028 0.0 0 +M V30 41 C 44.0165 -1.13893 0.0 0 +M V30 42 C 43.1482 -1.64028 0.0 0 +M V30 43 C 42.2799 -1.13893 0.0 0 +M V30 44 C 41.4115 -1.64028 0.0 0 +M V30 45 C 40.5432 -1.13893 0.0 0 +M V30 46 C 39.6748 -1.64028 0.0 0 +M V30 47 C 38.8065 -1.13893 0.0 0 +M V30 48 C 37.9382 -1.64028 0.0 0 +M V30 49 C 37.0698 -1.13893 0.0 0 +M V30 50 C 36.2015 -1.64028 0.0 0 +M V30 51 C 35.3331 -1.13893 0.0 0 +M V30 52 C 34.4648 -1.64028 0.0 0 +M V30 53 C 33.5964 -1.13893 0.0 0 +M V30 54 C 32.7281 -1.64028 0.0 0 +M V30 55 C 31.8598 -1.13893 0.0 0 +M V30 56 C 30.9914 -1.64028 0.0 0 +M V30 57 C 30.1229 -1.13893 0.0 0 +M V30 58 C 29.2546 -1.64028 0.0 0 +M V30 59 C 28.3863 -1.13893 0.0 0 +M V30 60 C 27.5179 -1.64028 0.0 0 +M V30 61 C 26.9183 -11.5592 0.0 0 +M V30 62 C 26.417 -10.6908 0.0 0 +M V30 63 C 26.417 -8.95413 0.0 0 +M V30 64 C 27.2853 -8.45277 0.0 0 +M V30 65 C 28.1537 -8.95413 0.0 0 +M V30 66 C 29.022 -8.45277 0.0 0 +M V30 67 C 29.8903 -8.95413 0.0 0 +M V30 68 C 30.7587 -8.45277 0.0 0 +M V30 69 C 31.627 -8.95413 0.0 0 +M V30 70 C 32.4954 -8.45277 0.0 0 +M V30 71 C 33.3637 -8.95413 0.0 0 +M V30 72 C 34.2321 -8.45277 0.0 0 +M V30 73 C 35.1004 -8.95413 0.0 0 +M V30 74 C 35.9687 -8.45277 0.0 0 +M V30 75 C 36.8371 -8.95413 0.0 0 +M V30 76 C 37.7054 -8.45277 0.0 0 +M V30 77 C 38.5738 -8.95413 0.0 0 +M V30 78 C 39.4422 -8.45277 0.0 0 +M V30 79 C 40.3106 -8.95413 0.0 0 +M V30 80 C 41.1789 -8.45277 0.0 0 +M V30 81 C 42.0473 -8.95413 0.0 0 +M V30 82 C 42.9156 -8.45277 0.0 0 +M V30 83 C 43.7839 -8.95413 0.0 0 +M V30 84 C 44.6523 -8.45277 0.0 0 +M V30 85 C 45.5206 -8.95413 0.0 0 +M V30 86 C 46.389 -8.45277 0.0 0 +M V30 87 C 47.2573 -8.95413 0.0 0 +M V30 88 C 48.1256 -8.45277 0.0 0 +M V30 89 C 48.994 -8.95413 0.0 0 +M V30 90 C 48.4926 -8.08578 0.0 0 +M V30 91 C 48.994 -7.21732 0.0 0 +M V30 92 C 48.4926 -6.34898 0.0 0 +M V30 93 C 47.6243 -6.85034 0.0 0 +M V30 94 C 46.7559 -6.34898 0.0 0 +M V30 95 C 45.8876 -6.85034 0.0 0 +M V30 96 C 45.0193 -6.34898 0.0 0 +M V30 97 C 44.1509 -6.85034 0.0 0 +M V30 98 C 43.2826 -6.34898 0.0 0 +M V30 99 C 42.4142 -6.85034 0.0 0 +M V30 100 C 41.5459 -6.34898 0.0 0 +M V30 101 C 40.6776 -6.85034 0.0 0 +M V30 102 C 39.8092 -6.34898 0.0 0 +M V30 103 C 38.9409 -6.85034 0.0 0 +M V30 104 C 38.0725 -6.34898 0.0 0 +M V30 105 C 37.2042 -6.85034 0.0 0 +M V30 106 C 36.3357 -6.34898 0.0 0 +M V30 107 C 35.4674 -6.85034 0.0 0 +M V30 108 C 34.599 -6.34898 0.0 0 +M V30 109 C 33.7307 -6.85034 0.0 0 +M V30 110 C 32.8624 -6.34898 0.0 0 +M V30 111 C 31.994 -6.85034 0.0 0 +M V30 112 C 31.1257 -6.34898 0.0 0 +M V30 113 C 30.2573 -6.85034 0.0 0 +M V30 114 C 29.389 -6.34898 0.0 0 +M V30 115 C 28.5206 -6.85034 0.0 0 +M V30 116 C 27.6523 -6.34898 0.0 0 +M V30 117 C 26.784 -6.85034 0.0 0 +M V30 118 C 25.9156 -6.34898 0.0 0 +M V30 119 C 27.9209 -15.0325 0.0 0 +M V30 120 C 27.4196 -14.1642 0.0 0 +M V30 121 C 27.4196 -12.4275 0.0 0 +M V30 122 C 28.2879 -11.9261 0.0 0 +M V30 123 C 29.1564 -12.4275 0.0 0 +M V30 124 C 30.0247 -11.9261 0.0 0 +M V30 125 C 30.8931 -12.4275 0.0 0 +M V30 126 C 31.7614 -11.9261 0.0 0 +M V30 127 C 32.6297 -12.4275 0.0 0 +M V30 128 C 33.4981 -11.9261 0.0 0 +M V30 129 C 34.3664 -12.4275 0.0 0 +M V30 130 C 35.2348 -11.9261 0.0 0 +M V30 131 C 36.1031 -12.4275 0.0 0 +M V30 132 C 36.9715 -11.9261 0.0 0 +M V30 133 C 37.8398 -12.4275 0.0 0 +M V30 134 C 38.7081 -11.9261 0.0 0 +M V30 135 C 39.5765 -12.4275 0.0 0 +M V30 136 C 40.4448 -11.9261 0.0 0 +M V30 137 C 41.3132 -12.4275 0.0 0 +M V30 138 C 42.1815 -11.9261 0.0 0 +M V30 139 C 43.0498 -12.4275 0.0 0 +M V30 140 C 43.9182 -11.9261 0.0 0 +M V30 141 C 44.7867 -12.4275 0.0 0 +M V30 142 C 45.655 -11.9261 0.0 0 +M V30 143 C 46.5233 -12.4275 0.0 0 +M V30 144 C 47.3917 -11.9261 0.0 0 +M V30 145 C 48.26 -12.4275 0.0 0 +M V30 146 C 49.1284 -11.9261 0.0 0 +M V30 147 C 49.9967 -12.4275 0.0 0 +M V30 148 C 49.9967 -10.6908 0.0 0 +M V30 149 C 49.4953 -9.82247 0.0 0 +M V30 150 C 48.627 -10.3237 0.0 0 +M V30 151 C 47.7587 -9.82247 0.0 0 +M V30 152 C 46.8903 -10.3237 0.0 0 +M V30 153 C 46.022 -9.82247 0.0 0 +M V30 154 C 45.1536 -10.3237 0.0 0 +M V30 155 C 44.2853 -9.82247 0.0 0 +M V30 156 C 43.417 -10.3237 0.0 0 +M V30 157 C 42.5486 -9.82247 0.0 0 +M V30 158 C 41.6801 -10.3237 0.0 0 +M V30 159 C 40.8118 -9.82247 0.0 0 +M V30 160 C 39.9435 -10.3237 0.0 0 +M V30 161 C 39.0751 -9.82247 0.0 0 +M V30 162 C 38.2068 -10.3237 0.0 0 +M V30 163 C 37.3384 -9.82247 0.0 0 +M V30 164 C 36.4701 -10.3237 0.0 0 +M V30 165 C 35.6018 -9.82247 0.0 0 +M V30 166 C 34.7334 -10.3237 0.0 0 +M V30 167 C 33.8651 -9.82247 0.0 0 +M V30 168 C 32.9967 -10.3237 0.0 0 +M V30 169 C 32.1284 -9.82247 0.0 0 +M V30 170 C 31.26 -10.3237 0.0 0 +M V30 171 C 30.3917 -9.82247 0.0 0 +M V30 172 C 29.5234 -10.3237 0.0 0 +M V30 173 C 28.655 -9.82247 0.0 0 +M V30 174 C 27.7867 -10.3237 0.0 0 +M V30 175 C 26.9183 -9.82247 0.0 0 +M V30 176 C 27.6523 -7.08307 0.0 0 +M V30 177 C 27.6523 -5.34638 0.0 0 +M V30 178 C 28.5206 -4.84502 0.0 0 +M V30 179 C 29.389 -5.34638 0.0 0 +M V30 180 C 30.2573 -4.84502 0.0 0 +M V30 181 C 31.1257 -5.34638 0.0 0 +M V30 182 C 31.994 -4.84502 0.0 0 +M V30 183 C 32.8624 -5.34638 0.0 0 +M V30 184 C 33.7307 -4.84502 0.0 0 +M V30 185 C 34.599 -5.34638 0.0 0 +M V30 186 C 35.4674 -4.84502 0.0 0 +M V30 187 C 36.3357 -5.34638 0.0 0 +M V30 188 C 37.2042 -4.84502 0.0 0 +M V30 189 C 38.0725 -5.34638 0.0 0 +M V30 190 C 38.9409 -4.84502 0.0 0 +M V30 191 C 39.8092 -5.34638 0.0 0 +M V30 192 C 40.6776 -4.84502 0.0 0 +M V30 193 C 41.5459 -5.34638 0.0 0 +M V30 194 C 42.4142 -4.84502 0.0 0 +M V30 195 C 43.2826 -5.34638 0.0 0 +M V30 196 C 44.1509 -4.84502 0.0 0 +M V30 197 C 45.0193 -5.34638 0.0 0 +M V30 198 C 45.8876 -4.84502 0.0 0 +M V30 199 C 46.7559 -5.34638 0.0 0 +M V30 200 C 47.6243 -4.84502 0.0 0 +M V30 201 C 48.4926 -5.34638 0.0 0 +M V30 202 C 49.361 -4.84502 0.0 0 +M V30 203 C 50.2293 -5.34638 0.0 0 +M V30 204 C 49.728 -4.47804 0.0 0 +M V30 205 C 50.2293 -3.6097 0.0 0 +M V30 206 C 49.728 -2.74136 0.0 0 +M V30 207 C 48.8596 -3.24259 0.0 0 +M V30 208 C 47.9913 -2.74136 0.0 0 +M V30 209 C 46.2546 -2.74136 0.0 0 +M V30 210 C 44.5179 -2.74136 0.0 0 +M V30 211 C 42.7812 -2.74136 0.0 0 +M V30 212 C 41.0445 -2.74136 0.0 0 +M V30 213 C 39.3078 -2.74136 0.0 0 +M V30 214 C 37.5712 -2.74136 0.0 0 +M V30 215 C 35.8345 -2.74136 0.0 0 +M V30 216 C 34.0978 -2.74136 0.0 0 +M V30 217 C 32.361 -2.74136 0.0 0 +M V30 218 C 30.6243 -2.74136 0.0 0 +M V30 219 C 28.8876 -2.74136 0.0 0 +M V30 220 C 27.1509 -2.74136 0.0 0 +M V30 221 C 25.7812 -1.64028 0.0 0 +M V30 222 C 25.2799 -0.771942 0.0 0 +M V30 223 C 25.7812 0.0964002 0.0 0 +M V30 224 C 25.2799 0.964742 0.0 0 +M V30 225 C 26.1734 1.43129 0.0 0 +M V30 226 C 27.0166 0.964742 0.0 0 +M V30 227 C 27.9101 1.43129 0.0 0 +M V30 228 C 28.7534 0.964742 0.0 0 +M V30 229 C 29.6469 1.43129 0.0 0 +M V30 230 C 30.4901 0.964742 0.0 0 +M V30 231 C 31.3836 1.43129 0.0 0 +M V30 232 C 32.2267 0.964742 0.0 0 +M V30 233 C 33.1203 1.43129 0.0 0 +M V30 234 C 33.9634 0.964742 0.0 0 +M V30 235 C 34.857 1.43129 0.0 0 +M V30 236 C 35.7001 0.964742 0.0 0 +M V30 237 C 36.5937 1.43129 0.0 0 +M V30 238 C 37.4368 0.964742 0.0 0 +M V30 239 C 38.3304 1.43129 0.0 0 +M V30 240 C 39.1735 0.964742 0.0 0 +M V30 241 C 40.067 1.43129 0.0 0 +M V30 242 C 40.9102 0.964742 0.0 0 +M V30 243 C 41.8037 1.43129 0.0 0 +M V30 244 C 42.6468 0.964742 0.0 0 +M V30 245 C 43.5404 1.43129 0.0 0 +M V30 246 C 44.3835 0.964742 0.0 0 +M V30 247 C 45.2771 1.43129 0.0 0 +M V30 248 C 46.1203 0.964742 0.0 0 +M V30 249 C 47.857 0.964742 0.0 0 +M V30 250 C 47.3557 1.83308 0.0 0 +M V30 251 C 47.857 2.70143 0.0 0 +M V30 252 C 47.3557 3.56977 0.0 0 +M V30 253 C 46.4873 3.06853 0.0 0 +M V30 254 C 45.6442 3.53496 0.0 0 +M V30 255 C 44.7506 3.06853 0.0 0 +M V30 256 C 43.9075 3.53496 0.0 0 +M V30 257 C 43.014 3.06853 0.0 0 +M V30 258 C 42.1707 3.53496 0.0 0 +M V30 259 C 41.2771 3.06853 0.0 0 +M V30 260 C 40.434 3.53496 0.0 0 +M V30 261 C 39.5405 3.06853 0.0 0 +M V30 262 C 38.6973 3.53496 0.0 0 +M V30 263 C 37.8038 3.06853 0.0 0 +M V30 264 C 36.9607 3.53496 0.0 0 +M V30 265 C 36.0671 3.06853 0.0 0 +M V30 266 C 35.224 3.53496 0.0 0 +M V30 267 C 34.3304 3.06853 0.0 0 +M V30 268 C 33.4873 3.53496 0.0 0 +M V30 269 C 32.5937 3.06853 0.0 0 +M V30 270 C 31.7506 3.53496 0.0 0 +M V30 271 C 30.857 3.06853 0.0 0 +M V30 272 C 30.0139 3.53496 0.0 0 +M V30 273 C 29.1204 3.06853 0.0 0 +M V30 274 C 28.2772 3.53496 0.0 0 +M V30 275 C 27.3837 3.06853 0.0 0 +M V30 276 C 26.5406 3.53496 0.0 0 +M V30 277 C 25.647 3.06853 0.0 0 +M V30 278 C 24.8037 3.53496 0.0 0 +M V30 279 C 25.6721 4.03632 0.0 0 +M V30 280 C 27.4089 4.03632 0.0 0 +M V30 281 C 29.1456 4.03632 0.0 0 +M V30 282 C 30.8823 4.03632 0.0 0 +M V30 283 C 32.6189 4.03632 0.0 0 +M 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1157 1 474 1086 +M V30 1158 1 473 1087 +M V30 1159 1 472 1088 +M V30 1160 1 471 1089 +M V30 1161 1 470 1090 +M V30 1162 1 469 1091 +M V30 1163 1 625 1092 +M V30 1164 1 624 1093 +M V30 1165 1 468 1094 +M V30 1166 1 467 1095 +M V30 1167 1 466 1096 +M V30 1168 1 465 1097 +M V30 1169 1 464 1098 +M V30 1170 1 463 1099 +M V30 1171 1 462 1100 +M V30 1172 1 461 1101 +M V30 1173 1 460 1102 +M V30 1174 1 459 1103 +M V30 1175 1 458 1104 +M V30 1176 1 457 1105 +M V30 1177 1 456 1106 +M V30 1178 1 455 1107 +M V30 1179 1 454 1108 +M V30 1180 1 453 1109 +M V30 1181 1 452 1110 +M V30 1182 1 451 1111 +M V30 1183 1 450 1112 +M V30 1184 1 449 1113 +M V30 1185 1 448 1114 +M V30 1186 1 447 1115 +M V30 1187 1 446 1116 +M V30 1188 1 445 1117 +M V30 1189 1 444 1118 +M V30 1190 1 443 1119 +M V30 1191 1 442 1120 +M V30 1192 1 441 1121 +M V30 1193 1 440 1122 +M V30 1194 1 439 1123 +M V30 1195 1 438 1124 +M V30 1196 1 437 1125 +M V30 1197 1 436 1126 +M V30 1198 1 435 1127 +M V30 1199 1 434 1128 +M V30 1200 1 433 1129 +M V30 1201 1 432 1130 +M V30 1202 1 431 1131 +M V30 1203 1 430 1132 +M V30 1204 1 429 1133 +M V30 1205 1 428 1134 +M V30 1206 1 427 1135 +M V30 1207 1 426 1136 +M V30 1208 1 425 1137 +M V30 1209 1 424 1138 +M V30 1210 1 423 1139 +M V30 1211 1 422 1140 +M V30 1212 1 421 1141 +M V30 1213 1 420 1142 +M V30 1214 1 419 1143 +M V30 1215 1 418 1144 +M V30 1216 1 417 1145 +M V30 1217 1 416 1146 +M V30 1218 1 415 1147 +M V30 1219 1 414 1148 +M V30 1220 1 413 1149 +M V30 1221 1 412 1150 +M V30 1222 1 411 1151 +M V30 1223 1 410 1152 +M V30 1224 1 409 1153 +M V30 1225 1 408 1154 +M V30 1226 1 407 1155 +M V30 1227 1 406 1156 +M V30 1228 1 405 1157 +M V30 1229 1 404 1158 +M V30 1230 1 403 1159 +M V30 1231 1 402 1160 +M V30 1232 1 401 1161 +M V30 1233 1 400 1162 +M V30 1234 1 399 1163 +M V30 1235 1 398 1164 +M V30 1236 1 397 1165 +M V30 1237 1 396 1166 +M V30 1238 1 395 1167 +M V30 1239 1 394 1168 +M V30 1240 1 393 1169 +M V30 1241 1 392 1170 +M V30 1242 1 391 1171 +M V30 1243 1 390 1172 +M V30 1244 1 389 1173 +M V30 1245 1 388 1174 +M V30 1246 1 387 1175 +M V30 1247 1 386 1176 +M V30 1248 1 385 1177 +M V30 1249 1 384 1178 +M V30 1250 1 383 1179 +M V30 1251 1 382 1180 +M V30 1252 1 381 1181 +M V30 1253 1 380 1182 +M V30 1254 1 379 1183 +M V30 1255 1 378 1184 +M V30 1256 1 377 1185 +M V30 1257 1 376 1186 +M V30 1258 1 375 1187 +M V30 1259 1 374 1188 +M V30 1260 1 373 1189 +M V30 1261 1 372 1190 +M V30 1262 1 371 1191 +M V30 1263 1 370 1192 +M V30 1264 1 369 1193 +M V30 1265 1 368 1194 +M V30 1266 1 367 1195 +M V30 1267 1 366 1196 +M V30 1268 1 365 1197 +M V30 1269 1 364 1198 +M V30 1270 1 363 1199 +M V30 1271 1 362 1200 +M V30 1272 1 361 1201 +M V30 1273 1 360 1202 +M V30 1274 1 359 1203 +M V30 1275 1 358 1204 +M V30 1276 1 357 1205 +M V30 1277 1 356 1206 +M V30 1278 1 355 1207 +M V30 1279 1 354 1208 +M V30 1280 1 353 1209 +M V30 1281 1 352 1210 +M V30 1282 1 351 1211 +M V30 1283 1 350 1212 +M V30 1284 1 349 1213 +M V30 1285 1 348 1214 +M V30 1286 1 347 1215 +M V30 1287 1 346 1216 +M V30 1288 1 345 1217 +M V30 1289 1 344 1218 +M V30 1290 1 343 1219 +M V30 1291 1 342 1220 +M V30 1292 1 341 1221 +M V30 1293 1 340 1222 +M V30 1294 1 339 1223 +M V30 1295 1 338 1224 +M V30 1296 1 337 1225 +M V30 1297 1 336 1226 +M V30 1298 1 335 1227 +M V30 1299 1 334 1228 +M V30 1300 1 333 1229 +M V30 1301 1 332 1230 +M V30 1302 1 331 1231 +M V30 1303 1 330 1232 +M V30 1304 1 329 1233 +M V30 1305 1 328 1234 +M V30 1306 1 327 1235 +M V30 1307 1 326 1236 +M V30 1308 1 325 1237 +M V30 1309 1 324 1238 +M V30 1310 1 323 1239 +M V30 1311 1 322 1240 +M V30 1312 1 321 1241 +M V30 1313 1 320 1242 +M V30 1314 1 319 1243 +M V30 1315 1 318 1244 +M V30 1316 1 317 1245 +M V30 1317 1 316 1246 +M V30 1318 1 315 1247 +M V30 1319 1 314 1248 +M V30 1320 1 313 1249 +M V30 1321 1 312 1250 +M V30 END BOND +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000-expected.mol new file mode 100644 index 0000000000..0992d96b87 --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000-expected.mol @@ -0,0 +1,130 @@ + + -INDIGO-09152313072D + + 0 0 0 0 0 0 0 0 0 0 0 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 49 48 4 0 0 +M V30 BEGIN ATOM +M V30 1 C 12.4769 -10.05 0.0 0 +M V30 2 C 13.3429 -10.55 0.0 0 +M V30 3 C 14.209 -10.05 0.0 0 +M V30 4 C 15.075 -10.55 0.0 0 +M V30 5 C 15.941 -10.05 0.0 0 +M V30 6 C 16.8071 -10.55 0.0 0 +M V30 7 C 17.673 -10.05 0.0 0 +M V30 8 C 18.5391 -10.55 0.0 0 +M V30 9 C 19.4051 -10.05 0.0 0 +M V30 10 C 15.941 -9.04994 0.0 0 +M V30 11 C 15.075 -8.54994 0.0 0 +M V30 12 C 15.075 -7.54999 0.0 0 +M V30 13 C 14.209 -7.04999 0.0 0 +M V30 14 C 14.209 -6.04998 0.0 0 +M V30 15 C 13.3429 -7.54999 0.0 0 +M V30 16 C 13.3429 -8.54994 0.0 0 +M V30 17 C 12.4769 -7.04999 0.0 0 +M V30 18 C 11.6109 -7.54999 0.0 0 +M V30 19 C 10.7449 -7.04999 0.0 0 +M V30 20 C 15.075 -10.55 0.0 0 +M V30 21 C 14.209 -10.05 0.0 0 +M V30 22 C 15.941 -10.05 0.0 0 +M V30 23 C 16.8071 -10.55 0.0 0 +M V30 24 C 17.673 -10.05 0.0 0 +M V30 25 C 15.075 -8.54994 0.0 0 +M V30 26 C 15.941 -9.04994 0.0 0 +M V30 27 C 15.075 -7.54999 0.0 0 +M V30 28 C 14.209 -7.04999 0.0 0 +M V30 29 C 14.209 -6.04998 0.0 0 +M V30 30 C 13.3429 -7.54999 0.0 0 +M V30 31 C 13.3429 -8.54994 0.0 0 +M V30 32 C 12.4769 -7.04999 0.0 0 +M V30 33 C 11.6109 -7.54999 0.0 0 +M V30 34 C 10.7449 -7.04999 0.0 0 +M V30 35 C 15.075 -10.55 0.0 0 +M V30 36 C 14.209 -10.05 0.0 0 +M V30 37 C 15.941 -10.05 0.0 0 +M V30 38 C 16.8071 -10.55 0.0 0 +M V30 39 C 17.673 -10.05 0.0 0 +M V30 40 C 15.075 -8.54994 0.0 0 +M V30 41 C 15.941 -9.04994 0.0 0 +M V30 42 C 15.075 -7.54999 0.0 0 +M V30 43 C 14.209 -7.04999 0.0 0 +M V30 44 C 14.209 -6.04998 0.0 0 +M V30 45 C 13.3429 -7.54999 0.0 0 +M V30 46 C 13.3429 -8.54994 0.0 0 +M V30 47 C 12.4769 -7.04999 0.0 0 +M V30 48 C 11.6109 -7.54999 0.0 0 +M V30 49 C 10.7449 -7.04999 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 3 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 8 9 +M V30 7 1 5 10 +M V30 8 1 10 11 +M V30 9 1 11 12 +M V30 10 1 12 13 +M V30 11 1 13 14 +M V30 12 1 13 15 +M V30 13 1 15 16 +M V30 14 1 15 17 +M V30 15 1 17 18 +M V30 16 1 18 19 +M V30 17 1 2 3 +M V30 18 1 7 21 +M V30 19 1 21 20 +M V30 20 1 20 22 +M V30 21 1 22 23 +M V30 22 1 23 24 +M V30 23 1 22 26 +M V30 24 1 26 25 +M V30 25 1 25 27 +M V30 26 1 27 28 +M V30 27 1 28 29 +M V30 28 1 28 30 +M V30 29 1 30 31 +M V30 30 1 30 32 +M V30 31 1 32 33 +M V30 32 1 33 34 +M V30 33 1 24 36 +M V30 34 1 36 35 +M V30 35 1 35 37 +M V30 36 1 37 38 +M V30 37 1 38 39 +M V30 38 1 37 41 +M V30 39 1 41 40 +M V30 40 1 40 42 +M V30 41 1 42 43 +M V30 42 1 43 44 +M V30 43 1 43 45 +M V30 44 1 45 46 +M V30 45 1 45 47 +M V30 46 1 47 48 +M V30 47 1 48 49 +M V30 48 1 39 8 +M V30 END BOND +M V30 BEGIN SGROUP +M V30 1 SRU 1 ATOMS=(11 5 11 10 12 13 14 15 16 17 18 19) BRKXYZ=(9 10.444873- +M V30 -10.800014 0.000000 10.444873 -9.800014 0.000000 0.000000 0.000000 0.- +M V30 000000) BRKXYZ=(9 16.241013 -9.800014 0.000000 16.241013 -10.800014 0.- +M V30 000000 0.000000 0.000000 0.000000) CONNECT=HT LABEL=n +M V30 2 MUL 2 ATOMS=(45 4 3 5 6 7 11 10 12 13 14 15 16 17 18 19 20 21 22 23 - +M V30 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 4- +M V30 7 48 49) BRKXYZ=(9 10.244873 -11.050015 0.000000 10.244873 -5.549984 0- +M V30 .000000 0.000000 0.000000 0.000000) BRKXYZ=(9 18.173038 -5.549984 0.00- +M V30 0000 18.173038 -11.050015 0.000000 0.000000 0.000000 0.000000) PATOMS=- +M V30 (15 4 3 5 6 7 11 10 12 13 14 15 16 17 18 19) MULT=3 +M V30 3 SRU 3 ATOMS=(5 15 13 14 16 17) BRKXYZ=(9 14.508988 -6.799993 0.00000- +M V30 0 14.508988 -7.799993 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 1- +M V30 2.176897 -7.799993 0.000000 12.176897 -6.799993 0.000000 0.000000 0.00- +M V30 0000 0.000000) CONNECT=HT LABEL=m +M V30 4 DAT 4 ATOMS=(3 17 15 13) CBONDS=(2 12 14) BRKXYZ=(9 0.000000 0.00000- +M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKX- +M V30 YZ=(9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0- +M V30 .000000 0.000000) FIELDNAME="attach data" FIELDDISP=" 0.0000 0.0- +M V30 000 DA ALL 1 1 " FIELDDATA="only C" +M V30 END SGROUP +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000.mol new file mode 100644 index 0000000000..5cd1fbbffe --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/multi-V3000.mol @@ -0,0 +1,126 @@ + + Marvin 02211216242D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 49 48 4 0 0 +M V30 BEGIN ATOM +M V30 1 C 19.7479 -17.1514 0 0 +M V30 2 C 21.0816 -17.9214 0 0 +M V30 3 C 22.4153 -17.1514 0 0 +M V30 4 C 23.7489 -17.9214 0 0 +M V30 5 C 25.0826 -17.1514 0 0 +M V30 6 C 26.4163 -17.9214 0 0 +M V30 7 C 27.7499 -17.1514 0 0 +M V30 8 C 29.0836 -17.9214 0 0 +M V30 9 C 30.4173 -17.1514 0 0 +M V30 10 C 25.0826 -15.6113 0 0 +M V30 11 C 23.7489 -14.8413 0 0 +M V30 12 C 23.7489 -13.3014 0 0 +M V30 13 C 22.4153 -12.5314 0 0 +M V30 14 C 22.4153 -10.9914 0 0 +M V30 15 C 21.0816 -13.3014 0 0 +M V30 16 C 21.0816 -14.8413 0 0 +M V30 17 C 19.7479 -12.5314 0 0 +M V30 18 C 18.4143 -13.3014 0 0 +M V30 19 C 17.0806 -12.5314 0 0 +M V30 20 C 23.7489 -17.9214 0 0 +M V30 21 C 22.4153 -17.1514 0 0 +M V30 22 C 25.0826 -17.1514 0 0 +M V30 23 C 26.4163 -17.9214 0 0 +M V30 24 C 27.7499 -17.1514 0 0 +M V30 25 C 23.7489 -14.8413 0 0 +M V30 26 C 25.0826 -15.6113 0 0 +M V30 27 C 23.7489 -13.3014 0 0 +M V30 28 C 22.4153 -12.5314 0 0 +M V30 29 C 22.4153 -10.9914 0 0 +M V30 30 C 21.0816 -13.3014 0 0 +M V30 31 C 21.0816 -14.8413 0 0 +M V30 32 C 19.7479 -12.5314 0 0 +M V30 33 C 18.4143 -13.3014 0 0 +M V30 34 C 17.0806 -12.5314 0 0 +M V30 35 C 23.7489 -17.9214 0 0 +M V30 36 C 22.4153 -17.1514 0 0 +M V30 37 C 25.0826 -17.1514 0 0 +M V30 38 C 26.4163 -17.9214 0 0 +M V30 39 C 27.7499 -17.1514 0 0 +M V30 40 C 23.7489 -14.8413 0 0 +M V30 41 C 25.0826 -15.6113 0 0 +M V30 42 C 23.7489 -13.3014 0 0 +M V30 43 C 22.4153 -12.5314 0 0 +M V30 44 C 22.4153 -10.9914 0 0 +M V30 45 C 21.0816 -13.3014 0 0 +M V30 46 C 21.0816 -14.8413 0 0 +M V30 47 C 19.7479 -12.5314 0 0 +M V30 48 C 18.4143 -13.3014 0 0 +M V30 49 C 17.0806 -12.5314 0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 3 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 8 9 +M V30 7 1 5 10 +M V30 8 1 10 11 +M V30 9 1 11 12 +M V30 10 1 12 13 +M V30 11 1 13 14 +M V30 12 1 13 15 +M V30 13 1 15 16 +M V30 14 1 15 17 +M V30 15 1 17 18 +M V30 16 1 18 19 +M V30 17 1 21 20 +M V30 18 1 20 22 +M V30 19 1 22 23 +M V30 20 1 22 26 +M V30 21 1 23 24 +M V30 22 1 26 25 +M V30 23 1 25 27 +M V30 24 1 27 28 +M V30 25 1 28 29 +M V30 26 1 28 30 +M V30 27 1 30 31 +M V30 28 1 30 32 +M V30 29 1 32 33 +M V30 30 1 33 34 +M V30 31 1 36 35 +M V30 32 1 35 37 +M V30 33 1 37 38 +M V30 34 1 37 41 +M V30 35 1 38 39 +M V30 36 1 41 40 +M V30 37 1 40 42 +M V30 38 1 42 43 +M V30 39 1 43 44 +M V30 40 1 43 45 +M V30 41 1 45 46 +M V30 42 1 45 47 +M V30 43 1 47 48 +M V30 44 1 48 49 +M V30 45 1 36 7 +M V30 46 1 3 24 +M V30 47 1 2 21 +M V30 48 1 8 39 +M V30 END BOND +M V30 BEGIN SGROUP +M V30 1 SRU 0 ATOMS=(11 5 11 10 12 13 14 15 16 17 18 19) XBONDS=(2 3 4) - +M V30 BRKXYZ=(9 24.4158 -18.3064 0 24.4158 -16.7664 0 0 0 0) BRKXYZ=(9 - +M V30 25.7494 -16.7664 0 25.7494 -18.3064 0 0 0 0) CONNECT=HT PARENT=2 - +M V30 LABEL=n +M V30 2 MUL 0 ATOMS=(45 4 3 5 6 7 11 10 12 13 14 15 16 17 18 19 35 36 37 38 - +M V30 39 40 41 42 43 44 45 46 47 48 49 20 21 22 23 24 25 26 27 28 29 30 31 - +M V30 32 33 34) XBONDS=(2 48 47) BRKXYZ=(9 21.7484 -18.5631 0 21.7484 - +M V30 -16.5097 0 0 0 0) BRKXYZ=(9 28.4168 -16.5097 0 28.4168 -18.5631 0 0 0 - +M V30 0) PATOMS=(15 4 3 5 6 7 11 10 12 13 14 15 16 17 18 19) MULT=3 +M V30 3 SRU 0 ATOMS=(5 15 13 14 16 17) XBONDS=(2 10 15) BRKXYZ=(9 19.0811 - +M V30 -13.6865 0 19.0811 -12.1464 0 0 0 0) BRKXYZ=(9 23.0821 -12.1464 0 - +M V30 23.0821 -13.6865 0 0 0 0) CONNECT=HT PARENT=1 LABEL=m +M V30 4 DAT 0 ATOMS=(3 17 15 13) PARENT=3 FIELDNAME="attach data" - +M V30 FIELDDISP=" -3.5508 3.3180 DR ALL 1 # 5" - +M V30 FIELDDATA="only C" +M V30 END SGROUP +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000-expected.mol new file mode 100644 index 0000000000..c2640c4bb0 --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000-expected.mol @@ -0,0 +1,53 @@ + + -INDIGO-09152313072D + + 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 12.044 -4.55704 0.0 0 +M V30 2 C 12.91 -4.05704 0.0 0 +M V30 3 C 13.776 -4.55704 0.0 0 +M V30 4 C 14.642 -4.05704 0.0 0 +M V30 5 C 15.508 -4.55704 0.0 0 +M V30 6 C 16.374 -4.05704 0.0 0 +M V30 7 C 17.24 -4.55704 0.0 0 +M V30 8 R# 18.106 -4.05704 0.0 0 RGROUPS=(1 1) +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN RGROUP 1 +M V30 RLOGIC 0 0 +M V30 BEGIN CTAB +M V30 COUNTS 9 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 12.9172 -11.4913 0.0 0 ATTCHPT=1 +M V30 2 Br 13.7833 -11.9913 0.0 0 +M V30 3 O 12.9172 -10.4913 0.0 0 +M V30 4 C 15.9582 -11.0395 0.0 0 ATTCHPT=1 +M V30 5 C 16.8242 -11.5396 0.0 0 +M V30 6 F 17.5487 -10.8247 0.0 0 +M V30 7 F 16.5742 -12.543 0.0 0 +M V30 8 F 17.641 -12.0213 0.0 0 +M V30 9 O 15.9582 -10.0395 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 5 7 +M V30 6 1 5 8 +M V30 7 2 4 9 +M V30 END BOND +M V30 END CTAB +M V30 END RGROUP +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000.mol new file mode 100644 index 0000000000..f730183887 --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/rgroup-V3000.mol @@ -0,0 +1,60 @@ + + Marvin 02211216212D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 8 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 7.6835 -7.3342 0 0 +M V30 2 C 9.0171 -6.5642 0 0 +M V30 3 C 10.3508 -7.3342 0 0 +M V30 4 C 11.6845 -6.5642 0 0 +M V30 5 C 13.0181 -7.3342 0 0 +M V30 6 C 14.3518 -6.5642 0 0 +M V30 7 C 15.6855 -7.3342 0 0 +M V30 8 R# 17.0191 -6.5642 0 0 RGROUPS=(1 1) +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN RGROUP 1 +M V30 RLOGIC 0 0 >0 +M V30 BEGIN CTAB +M V30 COUNTS 3 2 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.0283 -18.013 0 0 ATTCHPT=1 +M V30 2 Br 10.362 -18.7831 0 0 +M V30 3 O 9.0283 -16.473 0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 13.7114 -17.3173 0 0 ATTCHPT=1 +M V30 2 C 15.0451 -18.0874 0 0 +M V30 3 F 16.1608 -16.9865 0 0 +M V30 4 F 14.6601 -19.6326 0 0 +M V30 5 F 16.3029 -18.8293 0 0 +M V30 6 O 13.7114 -15.7773 0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 2 4 +M V30 4 1 2 5 +M V30 5 2 1 6 +M V30 END BOND +M V30 END CTAB +M V30 END RGROUP +M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/sgroup-different-V3000.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/sgroup-different-V3000.mol new file mode 100644 index 0000000000..ba5132c41e --- /dev/null +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/sgroup-different-V3000.mol @@ -0,0 +1,79 @@ + + Marvin 02221213372D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 29 28 3 0 0 +M V30 BEGIN ATOM +M V30 1 C 5.2387 -10.9431 0 0 +M V30 2 C 6.5724 -10.1731 0 0 +M V30 3 C 7.9061 -10.9431 0 0 +M V30 4 C 9.2397 -10.1731 0 0 +M V30 5 C 10.5734 -10.9431 0 0 +M V30 6 C 11.9071 -10.1731 0 0 +M V30 7 C 13.2407 -10.9431 0 0 +M V30 8 C 14.5744 -10.1731 0 0 +M V30 9 C 15.9081 -10.9431 0 0 +M V30 10 C 17.2417 -10.1731 0 0 +M V30 11 C 18.5756 -10.9431 0 0 +M V30 12 C 19.9092 -10.1731 0 0 +M V30 13 C 21.2429 -10.9431 0 0 +M V30 14 C 22.5766 -10.1731 0 0 +M V30 15 C 23.9102 -10.9431 0 0 +M V30 16 C 25.2439 -10.1731 0 0 +M V30 17 C 26.5776 -10.9431 0 0 +M V30 18 C 27.9112 -10.1731 0 0 +M V30 19 C 29.2449 -10.9431 0 0 +M V30 20 C 30.5786 -10.1731 0 0 +M V30 21 C 31.9122 -10.9431 0 0 +M V30 22 C 33.2459 -10.1731 0 0 +M V30 23 C 34.5796 -10.9431 0 0 +M V30 24 C 29.2449 -10.9431 0 0 +M V30 25 C 27.9112 -10.1731 0 0 +M V30 26 C 30.5786 -10.1731 0 0 +M V30 27 C 29.2449 -10.9431 0 0 +M V30 28 C 27.9112 -10.1731 0 0 +M V30 29 C 30.5786 -10.1731 0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 1 16 17 +M V30 17 1 18 19 +M V30 18 1 19 20 +M V30 19 1 21 22 +M V30 20 1 22 23 +M V30 21 1 25 24 +M V30 22 1 24 26 +M V30 23 1 28 27 +M V30 24 1 27 29 +M V30 25 1 28 20 +M V30 26 1 18 26 +M V30 27 1 17 25 +M V30 28 1 21 29 +M V30 END BOND +M V30 BEGIN SGROUP +M V30 1 GEN 0 ATOMS=(3 4 3 5) BRKXYZ=(9 7.2392 -11.3281 0 7.2392 -9.7881 0 0 - +M V30 0 0) BRKXYZ=(9 11.2402 -9.7881 0 11.2402 -11.3281 0 0 0 0) +M V30 2 SRU 0 ATOMS=(5 10 9 11 12 13) XBONDS=(2 8 13) BRKXYZ=(9 15.2412 - +M V30 -11.3281 0 15.2412 -9.7881 0 0 0 0) BRKXYZ=(9 21.9097 -9.7881 0 - +M V30 21.9097 -11.3281 0 0 0 0) CONNECT=HT LABEL=n +M V30 3 MUL 0 ATOMS=(9 19 18 20 27 28 29 24 25 26) XBONDS=(2 28 27) - +M V30 BRKXYZ=(9 27.2444 -11.3281 0 27.2444 -9.7881 0 0 0 0) BRKXYZ=(9 - +M V30 31.2454 -9.7881 0 31.2454 -11.3281 0 0 0 0) PATOMS=(3 19 18 20) MULT=3 +M V30 END SGROUP +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/V2000-abs-expected.mol b/ketcher-autotests/tests/test-data/V2000-abs-expected.mol index d39fa226cc..a0645d12e7 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 9142313362D 1 1.00000 0.00000 0 + Ketcher 9152313 62D 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 1294dfdcad..71624e0034 100644 --- a/ketcher-autotests/tests/test-data/V3000-abs-expected.mol +++ b/ketcher-autotests/tests/test-data/V3000-abs-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09142313362D + -INDIGO-09152313062D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol b/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol index de2875a2f0..3e2d653012 100644 --- a/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol +++ b/ketcher-autotests/tests/test-data/heteroatoms-V3000-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09142313362D + -INDIGO-09152313062D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/heteroatoms-expected.mol b/ketcher-autotests/tests/test-data/heteroatoms-expected.mol index d1deb5d5d1..ab029592bc 100644 --- a/ketcher-autotests/tests/test-data/heteroatoms-expected.mol +++ b/ketcher-autotests/tests/test-data/heteroatoms-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9142313362D 1 1.00000 0.00000 0 + Ketcher 9152313 62D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 11.6109 -8.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol b/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol index cd6a0b5408..3ef46aba73 100644 --- a/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol +++ b/ketcher-autotests/tests/test-data/ketcher (4)-expected.mol @@ -1,5 +1,5 @@ - Ketcher 9142313362D 1 1.00000 0.00000 0 + Ketcher 9152313 62D 1 1.00000 0.00000 0 17 16 0 0 0 0 0 0 0 0999 V2000 9.8788 -9.2748 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 6c62bed6a3..740acdf13a 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 @@ -1,5 +1,5 @@ - Ketcher 9142313352D 1 1.00000 0.00000 0 + Ketcher 9152313 62D 1 1.00000 0.00000 0 27 26 0 0 0 0 0 0 0 0999 V2000 7.7138 -5.5500 0.0000 N 0 0 0 0 0 4 0 0 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 2bb2d3e86a..68b142993f 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 9142313352D 1 1.00000 0.00000 0 + Ketcher 9152313 62D 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 1bea1f4fa2..bdba1e0941 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 @@ -1,5 +1,5 @@ - -INDIGO-09142313362D + -INDIGO-09152313062D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/spiro-expected.mol b/ketcher-autotests/tests/test-data/spiro-expected.mol index 4421ba9801..a99c64f306 100644 --- a/ketcher-autotests/tests/test-data/spiro-expected.mol +++ b/ketcher-autotests/tests/test-data/spiro-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09142313362D + -INDIGO-09152313062D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB