From d2786f024b38b3d586cfccdde785463f45ac8182 Mon Sep 17 00:00:00 2001 From: Zhirnoff Date: Fri, 31 Jan 2025 11:23:06 +0300 Subject: [PATCH] add InChI expected output files and update file type handling --- .../Open-And-Save-Files/InChi/InChi.spec.ts | 178 +++++++++--------- ...-contains-some-triple-1-chromium-linux.png | Bin 0 -> 5636 bytes ...ins-some-double-bonds-1-chromium-linux.png | Bin 0 -> 10672 bytes ...ith-single-bonds-only-1-chromium-linux.png | Bin 0 -> 6077 bytes ...ane-benzene-structure-1-chromium-linux.png | Bin 0 -> 11885 bytes ...ith-single-bonds-only-1-chromium-linux.png | Bin 0 -> 9146 bytes ...ing---Fused-structure-1-chromium-linux.png | Bin 0 -> 11989 bytes ...ing---Spiro-structure-1-chromium-linux.png | Bin 0 -> 8573 bytes ...ture-with-stereobonds-1-chromium-linux.png | Bin 0 -> 16713 bytes ...s-without-stereobonds-1-chromium-linux.png | Bin 0 -> 16230 bytes ...2E,4E,6E)-nona-2,4,6-triene-expected.inchi | 1 + .../test-data/InChI/Chiral-expected.inchi | 1 + .../InChI-fused-structure-expected.inchi | 1 + ...yclic-cyclohexane-structure-expected.inchi | 1 + .../InChI/empty-canvas-expected.inchi | 1 + .../InChI/nona-2,4,6-triyne-expected.inchi | 1 + .../nonone-chain-structure-expected.inchi | 1 + .../propane-hexane-benzene-expected.inchi | 1 + .../test-data/InChI/spiro-expected.inchi | 1 + .../InChI/sugar_without_stereo-expected.inchi | 1 + .../utils/files/receiveFileComparisonData.ts | 3 + 21 files changed, 105 insertions(+), 86 deletions(-) create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file----19153-ring---Chain-string-that-contains-some-triple-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file----49843--Chain-string-that-contains-some-double-bonds-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file----9be6c-ing---Cyclic-structure-with-single-bonds-only-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file----ad02d--Unconnected-propane-hexane-benzene-structure-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file---InChI-String---Chain-string-with-single-bonds-only-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file---InChI-String---Fused-structure-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file---InChI-String---Spiro-structure-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file---InChI-String---Structure-with-stereobonds-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file---InChI-String---Sugars-without-stereobonds-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/test-data/InChI/(2E,4E,6E)-nona-2,4,6-triene-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/Chiral-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/InChI-fused-structure-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/cyclic-cyclohexane-structure-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/empty-canvas-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/nona-2,4,6-triyne-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/nonone-chain-structure-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/propane-hexane-benzene-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/spiro-expected.inchi create mode 100644 ketcher-autotests/tests/test-data/InChI/sugar_without_stereo-expected.inchi diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts index e3c6822fbb..8b2bd5e536 100644 --- a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts +++ b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts @@ -13,7 +13,12 @@ import { waitForPageInit, nonEmptyString, copyToClipboardByKeyboard, + openFileAndAddToCanvasAsNewProject, } from '@utils'; +import { + FileType, + verifyFileExport, +} from '@utils/files/receiveFileComparisonData'; import { clickOnFileFormatDropdown } from '@utils/formats'; async function selectInChiOption(page: Page) { @@ -210,13 +215,11 @@ test.describe('Open and Save InChI file', () => { * Test case: EPMLSOPKET-1926 * Description: Open and Save file - InChi for emty canvas */ - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - expect(inChistring).toEqual('InChI=1S//'); + await verifyFileExport( + page, + 'InChI/empty-canvas-expected.inchi', + FileType.InChI, + ); }); test('Open and Save file - InChI String - Fused structure', async ({ @@ -227,15 +230,16 @@ test.describe('Open and Save InChI file', () => { * Description: Open and Save file - InChI String - Fused structure */ await openFileAndAddToCanvas('KET/InChI-fused-structure.ket', page); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = - 'InChI=1S/C22H36/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h15-22H,1-14H2'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport( + page, + 'InChI/InChI-fused-structure-expected.inchi', + FileType.InChI, + ); + await openFileAndAddToCanvasAsNewProject( + 'InChI/InChI-fused-structure-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Chain string with single bonds only', async ({ @@ -246,15 +250,16 @@ test.describe('Open and Save InChI file', () => { * Description: Open and Save file - InChI String - Chain string with single bonds only */ await openFileAndAddToCanvas('KET/nonone-chain-structure.ket', page); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = - 'InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport( + page, + 'InChI/nonone-chain-structure-expected.inchi', + FileType.InChI, + ); + await openFileAndAddToCanvasAsNewProject( + 'InChI/nonone-chain-structure-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Chain string that contains some double bonds', async ({ @@ -268,15 +273,16 @@ test.describe('Open and Save InChI file', () => { 'Molfiles-V2000/(2E,4E,6E)-nona-2,4,6-triene.mol', page, ); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = - 'InChI=1S/C9H14/c1-3-5-7-9-8-6-4-2/h3,5-9H,4H2,1-2H3/b5-3+,8-6+,9-7+'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport( + page, + 'InChI/(2E,4E,6E)-nona-2,4,6-triene-expected.inchi', + FileType.InChI, + ); + await openFileAndAddToCanvasAsNewProject( + 'InChI/(2E,4E,6E)-nona-2,4,6-triene-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Chain string that contains some triple', async ({ @@ -287,14 +293,16 @@ test.describe('Open and Save InChI file', () => { * Description: Open and Save file - InChI String - Chain string that contains some triple */ await openFileAndAddToCanvas('Molfiles-V2000/nona-2,4,6-triyne.mol', page); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = 'InChI=1S/C9H8/c1-3-5-7-9-8-6-4-2/h3H2,1-2H3'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport( + page, + 'InChI/nona-2,4,6-triyne-expected.inchi', + FileType.InChI, + ); + await openFileAndAddToCanvasAsNewProject( + 'InChI/nona-2,4,6-triyne-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Cyclic structure with single bonds only', async ({ @@ -305,14 +313,16 @@ test.describe('Open and Save InChI file', () => { * Description: Open and Save file - InChI String - Cyclic structure with single bonds only */ await openFileAndAddToCanvas('KET/cyclic-cyclohexane-structure.ket', page); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = 'InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport( + page, + 'InChI/cyclic-cyclohexane-structure-expected.inchi', + FileType.InChI, + ); + await openFileAndAddToCanvasAsNewProject( + 'InChI/cyclic-cyclohexane-structure-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Sugars without stereobonds', async ({ @@ -326,15 +336,16 @@ test.describe('Open and Save InChI file', () => { 'Molfiles-V2000/sugar_without_stereo.mol', page, ); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = - 'InChI=1S/C18H36/c1-13(2)14(3,4)16(7,8)18(11,12)17(9,10)15(13,5)6/h1-12H3'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport( + page, + 'InChI/sugar_without_stereo-expected.inchi', + FileType.InChI, + ); + await openFileAndAddToCanvasAsNewProject( + 'InChI/sugar_without_stereo-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Structure with stereobonds', async ({ @@ -345,15 +356,12 @@ test.describe('Open and Save InChI file', () => { * Description: Open and Save file - InChI String - Structure with stereobonds */ await openFileAndAddToCanvas('Molfiles-V2000/Chiral.mol', page); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = - 'InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport(page, 'InChI/Chiral-expected.inchi', FileType.InChI); + await openFileAndAddToCanvasAsNewProject( + 'InChI/Chiral-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Spiro structure', async ({ @@ -364,15 +372,12 @@ test.describe('Open and Save InChI file', () => { * Description: Open and Save file - InChI String - Spiro structure */ await openFileAndAddToCanvas('Molfiles-V2000/spiro.mol', page); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = - 'InChI=1S/C26H44/c1-3-7-23(8-4-1)11-15-25(16-12-23)19-21-26(22-20-25)17-13-24(14-18-26)9-5-2-6-10-24/h1-22H2'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport(page, 'InChI/spiro-expected.inchi', FileType.InChI); + await openFileAndAddToCanvasAsNewProject( + 'InChI/spiro-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - Chain Stucture', async ({ @@ -403,15 +408,16 @@ test.describe('Open and Save InChI file', () => { * Description: Open and Save file - InChi string for some structures */ await openFileAndAddToCanvas('KET/propane-hexane-benzene.ket', page); - await selectTopPanelButton(TopPanelButton.Save, page); - await clickOnFileFormatDropdown(page); - await selectInChiOption(page); - const inChistring = await page - .getByTestId('inChI-preview-area-text') - .inputValue(); - const expectedInChIstring = - 'InChI=1S/C6H6.C6H14.C3H8/c1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-2/h1-6H;3-6H2,1-2H3;3H2,1-2H3'; - expect(inChistring).toEqual(expectedInChIstring); + await verifyFileExport( + page, + 'InChI/propane-hexane-benzene-expected.inchi', + FileType.InChI, + ); + await openFileAndAddToCanvasAsNewProject( + 'InChI/propane-hexane-benzene-expected.inchi', + page, + ); + await takeEditorScreenshot(page); }); test('Open and Save file - InChI String - For reaction', async ({ page }) => { diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file----19153-ring---Chain-string-that-contains-some-triple-1-chromium-linux.png b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts-snapshots/Open-and-Save-InChI-file-Open-and-Save-file----19153-ring---Chain-string-that-contains-some-triple-1-chromium-linux.png new file mode 100644 index 0000000000000000000000000000000000000000..1e25ceb166d64145edcc04c9af73d7a60de09704 GIT binary patch literal 5636 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