#3114 - Add support for exporting to InChiKey file format (#3165)

* #3114 Add support for exporting to InChiKey file format

ketcher-autotests/tests/User-Interface/Save-Dialog/save-dialog.spec.ts

@@ -0,0 +1,22 @@
+import { expect, test } from '@playwright/test';
+import {
+  clickInTheMiddleOfTheScreen,
+  RingButton,
+  selectRingButton,
+} from '@utils';
+
+test.describe('Save dialog dropdown', () => {
+  test.beforeEach(async ({ page }) => {
+    await page.goto('');
+  });
+
+  test('should render opened file format dropdown when the closed dropdown is clicked', async ({
+    page,
+  }) => {
+    await selectRingButton(RingButton.Benzene, page);
+    await clickInTheMiddleOfTheScreen(page);
+    await page.keyboard.press('Control+s');
+    await page.getByText('MDL Molfile V2000').click();
+    expect(page.getByText('inChIKey')).toBeTruthy();
+  });
+});

packages/ketcher-core/src/application/formatters/formatProperties.ts

@@ -80,6 +80,11 @@ const formatProperties: FormatPropertiesMap = {
     ChemicalMimeType.InChIAuxInfo,
     ['.inchi'],
   ),
+  inChIKey: new SupportedFormatProperties(
+    'inChIKey',
+    ChemicalMimeType.InChIKey,
+    ['.inchi'],
+  ),
   cml: new SupportedFormatProperties(
     'CML',
     ChemicalMimeType.CML,

packages/ketcher-core/src/application/formatters/formatterFactory.ts

@@ -89,6 +89,7 @@ export class FormatterFactory {
       case SupportedFormat.cml:
       case SupportedFormat.inChIAuxInfo:
       case SupportedFormat.inChI:
+      case SupportedFormat.inChIKey:
       case SupportedFormat.molV3000:
       case SupportedFormat.smiles:
       case SupportedFormat.rxnV3000:

packages/ketcher-core/src/application/formatters/structFormatter.types.ts

@@ -34,6 +34,7 @@ export enum SupportedFormat {
   smarts = 'smarts',
   inChI = 'inChI',
   inChIAuxInfo = 'inChIAuxInfo',
+  inChIKey = 'inChIKey',
   cml = 'cml',
   ket = 'ket',
   cdxml = 'cdxml',

packages/ketcher-core/src/domain/services/struct/structService.types.ts

@@ -22,6 +22,7 @@ export enum ChemicalMimeType {
   DaylightSmarts = 'chemical/x-daylight-smarts',
   InChI = 'chemical/x-inchi',
   InChIAuxInfo = 'chemical/x-inchi-aux',
+  InChIKey = 'chemical/x-inchi-key',
   CDX = 'chemical/x-cdx',
   CDXML = 'chemical/x-cdxml',
   CML = 'chemical/x-cml',

packages/ketcher-react/src/script/ui/data/convert/structConverter.ts

@@ -69,7 +69,13 @@ export function couldBeSaved(
 
   if (
     (
-      ['inChI', 'inChIAuxInfo', 'smiles', 'smilesExt'] as SupportedFormat[]
+      [
+        'inChI',
+        'inChIAuxInfo',
+        'inChIKey',
+        'smiles',
+        'smilesExt',
+      ] as SupportedFormat[]
     ).includes(format)
   ) {
     if (struct.rgroups.size !== 0)
@@ -102,6 +108,7 @@ export function couldBeSaved(
         'smarts',
         'inChI',
         'inChIAuxInfo',
+        'inChIKey',
         'cml',
       ] as SupportedFormat[]
     ).includes(format)
@@ -127,7 +134,13 @@ export function couldBeSaved(
 
   if (
     (
-      ['inChI', 'inChIAuxInfo', 'smiles', 'smilesExt'] as SupportedFormat[]
+      [
+        'inChI',
+        'inChIAuxInfo',
+        'inChIKey',
+        'smiles',
+        'smilesExt',
+      ] as SupportedFormat[]
     ).includes(format)
   ) {
     if (struct.functionalGroups.size !== 0)

packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.jsx

@@ -92,6 +92,7 @@ class SaveDialog extends Component {
           '<----firstDivider--->', // for dividers in select list
           'inChI',
           'inChIAuxInfo',
+          'inChIKey',
           '<----secondDivider--->', // for dividers in select list
           'svg',
           'png',

packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.test.tsx

@@ -8,7 +8,6 @@ describe('Save Dialog should be rendered correctly', () => {
     const view = renderWithMockContext(<Save />);
 
     userEvent.click(screen.getByText('MDL Molfile V2000'));
-
     await screen.findByText('MDL Molfile V3000');
 
     expect(view).toMatchSnapshot();

packages/ketcher-react/src/script/ui/views/modal/components/document/Save/__snapshots__/Save.test.tsx.snap

@@ -268,6 +268,15 @@ Object {
           >
             InChI AuxInfo
           </li>
+          <li
+            aria-selected="false"
+            class="MuiButtonBase-root MuiMenuItem-root MuiMenuItem-gutters MuiMenuItem-root MuiMenuItem-gutters css-kk1bwy-MuiButtonBase-root-MuiMenuItem-root"
+            data-value="inChIKey"
+            role="option"
+            tabindex="-1"
+          >
+            inChIKey
+          </li>
           <hr
             aria-selected="false"
             class="MuiDivider-root MuiDivider-fullWidth listDivider css-9mgopn-MuiDivider-root"

packages/ketcher-standalone/src/infrastructure/services/struct/indigoWorker.types.ts

@@ -56,6 +56,7 @@ export enum SupportedFormat {
   CML = 'cml',
   InChI = 'inchi',
   InChIAuxInfo = 'inchi-aux',
+  InChIKey = 'inchi-key',
   Ket = 'ket',
   CDX = 'cdx',
   CDXML = 'cdxml',

packages/ketcher-standalone/src/infrastructure/services/struct/standaloneStructService.ts

@@ -101,6 +101,10 @@ function convertMimeTypeToOutputFormat(
       format = SupportedFormat.InChIAuxInfo;
       break;
     }
+    case ChemicalMimeType.InChIKey: {
+      format = SupportedFormat.InChIKey;
+      break;
+    }
     case ChemicalMimeType.CML: {
       format = SupportedFormat.CML;
       break;