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add InChI expected output files and update file type handling
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@Zhirnoff
Zhirnoff committed Jan 31, 2025
1 parent b988ac2 commit d2786f0
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178 changes: 92 additions & 86 deletions ketcher-autotests/tests/File-Management/Open-And-Save-Files/InChi/InChi.spec.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -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) {
Expand Down Expand Up @@ -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 ({
Expand All @@ -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 ({
Expand All @@ -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 ({
Expand All @@ -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 ({
Expand All @@ -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 ({
Expand All @@ -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 ({
Expand All @@ -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 ({
Expand All @@ -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 ({
Expand All @@ -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 ({
Expand Down Expand Up @@ -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 }) => {
Expand Down
Binary file added ...ile----19153-ring---Chain-string-that-contains-some-triple-1-chromium-linux.png
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Binary file added ...ile----49843--Chain-string-that-contains-some-double-bonds-1-chromium-linux.png
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Binary file added ...ile----9be6c-ing---Cyclic-structure-with-single-bonds-only-1-chromium-linux.png
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Binary file added ...ile----ad02d--Unconnected-propane-hexane-benzene-structure-1-chromium-linux.png
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Binary file added ...-file---InChI-String---Chain-string-with-single-bonds-only-1-chromium-linux.png
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Binary file added ...I-file-Open-and-Save-file---InChI-String---Fused-structure-1-chromium-linux.png
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Binary file added ...I-file-Open-and-Save-file---InChI-String---Spiro-structure-1-chromium-linux.png
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Binary file added ...-and-Save-file---InChI-String---Structure-with-stereobonds-1-chromium-linux.png
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Binary file added ...-and-Save-file---InChI-String---Sugars-without-stereobonds-1-chromium-linux.png
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1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/(2E,4E,6E)-nona-2,4,6-triene-expected.inchi
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@@ -0,0 +1 @@
InChI=1S/C9H14/c1-3-5-7-9-8-6-4-2/h3,5-9H,4H2,1-2H3/b5-3+,8-6+,9-7+
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/Chiral-expected.inchi
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@@ -0,0 +1 @@
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
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/InChI-fused-structure-expected.inchi
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@@ -0,0 +1 @@
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
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/cyclic-cyclohexane-structure-expected.inchi
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@@ -0,0 +1 @@
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/empty-canvas-expected.inchi
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@@ -0,0 +1 @@
InChI=1S//
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/nona-2,4,6-triyne-expected.inchi
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@@ -0,0 +1 @@
InChI=1S/C9H8/c1-3-5-7-9-8-6-4-2/h3H2,1-2H3
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/nonone-chain-structure-expected.inchi
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@@ -0,0 +1 @@
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/propane-hexane-benzene-expected.inchi
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@@ -0,0 +1 @@
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
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/spiro-expected.inchi
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@@ -0,0 +1 @@
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
1 change: 1 addition & 0 deletions ketcher-autotests/tests/test-data/InChI/sugar_without_stereo-expected.inchi
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@@ -0,0 +1 @@
InChI=1S/C18H36/c1-13(2)14(3,4)16(7,8)18(11,12)17(9,10)15(13,5)6/h1-12H3
3 changes: 3 additions & 0 deletions ketcher-autotests/tests/utils/files/receiveFileComparisonData.ts
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Expand Up @@ -5,6 +5,7 @@ import {
getCdx,
getCdxml,
getCml,
getInchi,
getKet,
getMolfile,
getRdf,
Expand All @@ -25,6 +26,7 @@ export enum FileType {
RXN = 'rxn',
CML = 'cml',
SDF = 'sdf',
InChI = 'inchi',
}

type FileTypeHandler =
Expand All @@ -40,6 +42,7 @@ const fileTypeHandlers: { [key in FileType]: FileTypeHandler } = {
[FileType.RXN]: getRxn,
[FileType.CML]: getCml,
[FileType.SDF]: getSdf,
[FileType.InChI]: getInchi,
};

async function getFileContent(
Expand Down

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