Autotests: #3168 - Open and Save files (Mol-files) (#3206)

* #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 <olga_mazurina@epam.com>

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);
+  });
+});

ketcher-autotests/tests/test-data/Molfiles-V2000/alias-and-pseudoatoms-expected.mol

@@ -0,0 +1,20 @@
+
+  Ketcher  9152313 72D 1   1.00000     0.00000     0
+
+  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
+   13.3429   -8.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   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 G   0  0  0  0  0  0  0  0  0  0  0  0
+   16.8070   -8.5500    0.0000 GH  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
+  4  5  1  0     0  0
+  5  6  1  0     0  0
+  6  7  1  0     0  0
+A    2
+alias123
+M  END

ketcher-autotests/tests/test-data/Molfiles-V2000/alias-and-pseudoatoms.mol

@@ -0,0 +1,20 @@
+
+  Ketcher  8242313 02D 1   1.00000     0.00000     0
+
+  7  6  0  0  0  0  0  0  0  0999 V2000
+    6.4000   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.2660   -7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.1321   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.9981   -7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.8641   -7.0500    0.0000 G   0  0  0  0  0  0  0  0  0  0  0  0
+   10.7301   -7.5500    0.0000 GH  0  0  0  0  0  0  0  0  0  0  0  0
+   11.5962   -7.0500    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
+  4  5  1  0     0  0
+  5  6  1  0     0  0
+  6  7  1  0     0  0
+A    2
+alias123
+M  END

ketcher-autotests/tests/test-data/Molfiles-V2000/all-bond-properties.mol

@@ -0,0 +1,20 @@
+
+  Ketcher  8242310232D 1   1.00000     0.00000     0
+
+  8  7  0  0  0  0  0  0  0  0999 V2000
+    9.3500   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.2160   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.0821   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.9481   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.8141   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.6801   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   14.5462   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.4122   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  3  0     0  0
+  2  3  1  0     0  0
+  3  4  2  0     0  0
+  4  5  1  0     0  0
+  5  6  1  0     0  0
+  6  7  2  0     0  0
+  7  8  1  0     0  0
+M  END

ketcher-autotests/tests/test-data/Molfiles-V2000/attached-data-expected.mol

@@ -1,5 +1,5 @@
 
-  Ketcher  9142313362D 1   1.00000     0.00000     0
+  Ketcher  9152313 62D 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

ketcher-autotests/tests/test-data/Molfiles-V2000/benzoic-acid-with-na.mol

@@ -0,0 +1,25 @@
+
+  Ketcher  8252314252D 1   1.00000     0.00000     0
+
+ 10  9  0  0  0  0  0  0  0  0999 V2000
+   20.4648  -10.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3304  -12.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3313  -11.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4635  -12.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.5945  -11.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.6003  -12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1976  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0633  -11.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1982   -9.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2388   -9.9451    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  1  0     0  0
+  4  2  1  0     0  0
+  1  5  2  0     0  0
+  2  3  2  0     0  0
+  5  6  1  0     0  0
+  6  4  2  0     0  0
+  3  7  1  0     0  0
+  7  8  1  0     0  0
+  7  9  2  0     0  0
+M  CHG  2   8  -1  10   1
+M  END