diff --git a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-fasta.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-fasta.spec.ts index 0c22ddc17a..337f7794c3 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-fasta.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-fasta.spec.ts @@ -470,6 +470,8 @@ test.describe('Import-Saving .fasta Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 600); }, @@ -601,6 +603,8 @@ test.describe('Import-Saving .fasta Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 100); }, @@ -664,6 +668,8 @@ test.describe('Import-Saving .fasta Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 100); }, @@ -727,6 +733,8 @@ test.describe('Import-Saving .fasta Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 200); }, diff --git a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts index b2a8555b4a..97329b5277 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts @@ -1594,47 +1594,51 @@ test.describe('Import incorrect IDT sequence: ', () => { }); test.describe('Ambiguous monomers: ', () => { - test('Saving ambiguous peptides (with mapping) in IDT format', async () => { + test('Saving ambiguous peptides (with mapping, alternatives) in IDT format', async () => { /* Test task: https://github.com/epam/ketcher/issues/5558 - Description: 17.1 Verify saving ambiguous peptides (with mapping) in IDT format (macro mode) + Description: 17.1 Verify saving ambiguous peptides (with mapping, alternatives) in IDT format (macro mode) Case: 1. Load ambiguous peptides (that have mapping to library) from KET 2. Take screenshot to make sure monomers on the canvas 3. Open Save dialog and choose IDT option + (Error message should occur) 4. Take screenshot to make sure export is correct */ - await openFileAndAddToCanvasAsNewProject( - 'KET/Ambiguous-monomers/Peptides (that have mapping to library).ket', + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Peptides (that have mapping to library, alternatives).ket', page, ); await zoomWithMouseWheel(page, -600); + await moveMouseAway(page); await takeEditorScreenshot(page); await selectTopPanelButton(TopPanelButton.Save, page); await chooseFileFormat(page, 'IDT'); await takeEditorScreenshot(page); + await closeErrorMessage(page); await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 600); }); - test('Saving ambiguous peptides (without mapping) in IDT format', async () => { + test('Saving ambiguous peptides (with mapping, mixed) in IDT format', async () => { /* Test task: https://github.com/epam/ketcher/issues/5558 - Description: 17.2 Verify saving ambiguous peptides (without mapping) in IDT format (macro mode) + Description: 17.2 Verify saving ambiguous peptides (with mapping, mixed) in IDT format (macro mode) Case: 1. Load ambiguous peptides (that have mapping to library) from KET 2. Take screenshot to make sure monomers on the canvas 3. Open Save dialog and choose IDT option - (Error should occure) + (Error message should occur) 4. Take screenshot to make sure export is correct */ - await openFileAndAddToCanvasAsNewProject( - 'KET/Ambiguous-monomers/Peptides (that have no mapping to library).ket', + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Peptides (that have mapping to library, mixed).ket', page, ); - await zoomWithMouseWheel(page, -200); + await zoomWithMouseWheel(page, -600); + await moveMouseAway(page); await takeEditorScreenshot(page); await selectTopPanelButton(TopPanelButton.Save, page); @@ -1642,83 +1646,295 @@ test.describe('Ambiguous monomers: ', () => { await takeEditorScreenshot(page); await closeErrorMessage(page); - await pressButton(page, 'Cancel'); - await zoomWithMouseWheel(page, 200); + await zoomWithMouseWheel(page, 600); }); - test('Saving ambiguous DNA bases (with mapping) in IDT format', async () => { - /* + test( + 'Saving ambiguous peptides (without mapping, alternatives) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* + Test task: https://github.com/epam/ketcher/issues/5558 + Description: 17.3 Verify saving ambiguous peptides (without mapping, alternatives) in IDT format (macro mode) + Case: 1. Load ambiguous peptides (that have mapping to library) from KET + 2. Take screenshot to make sure monomers on the canvas + 3. Open Save dialog and choose IDT option + (Error should occure) + 4. Take screenshot to make sure export is correct + */ + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Peptides (that have no mapping to library, alternatives).ket', + page, + ); + + await zoomWithMouseWheel(page, -200); + await moveMouseAway(page); + await takeEditorScreenshot(page); + + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); + + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2440 issue.`, + ); + + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 200); + }, + ); + + test( + 'Saving ambiguous peptides (without mapping, mixed) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* + Test task: https://github.com/epam/ketcher/issues/5558 + Description: 17.4 Verify saving ambiguous peptides (without mapping, mixed) in IDT format (macro mode) + Case: 1. Load ambiguous peptides (that have mapping to library, mixed) from KET + 2. Take screenshot to make sure monomers on the canvas + 3. Open Save dialog and choose IDT option + (Error should occure) + 4. Take screenshot to make sure export is correct + */ + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Peptides (that have no mapping to library, mixed).ket', + page, + ); + + await zoomWithMouseWheel(page, -200); + await moveMouseAway(page); + await takeEditorScreenshot(page); + + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); + + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 200); + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2435, https://github.com/epam/Indigo/issues/2436 issue.`, + ); + }, + ); + + test( + 'Saving ambiguous DNA bases (with mapping, alternatives) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* Test task: https://github.com/epam/ketcher/issues/5558 - Description: 17.3 Verify saving ambiguous DNA bases (with mapping) in IDT format (macro mode) + Description: 17.5 Verify saving ambiguous DNA bases (with mapping, alternatives) in IDT format (macro mode) Case: 1. Load ambiguous bases (that have mapping to library) from KET 2. Take screenshot to make sure monomers on the canvas 3. Open Save dialog and choose IDT option + (Error should occure) 4. Take screenshot to make sure export is correct */ - await openFileAndAddToCanvasAsNewProjectMacro( - 'KET/Ambiguous-monomers/Ambiguous DNA Bases (alternatives and mixed).ket', - page, - ); + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Ambiguous DNA Bases (alternatives).ket', + page, + ); - await zoomWithMouseWheel(page, -100); - await takeEditorScreenshot(page); + await zoomWithMouseWheel(page, -100); + await moveMouseAway(page); + await takeEditorScreenshot(page); - await selectTopPanelButton(TopPanelButton.Save, page); - await chooseFileFormat(page, 'IDT'); - await takeEditorScreenshot(page); + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); - await pressButton(page, 'Cancel'); - await zoomWithMouseWheel(page, 100); - }); + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2440 issue.`, + ); - test('Saving ambiguous RNA bases (with mapping) in IDT format', async () => { - /* + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 100); + }, + ); + + test( + 'Saving ambiguous DNA bases (with mapping, mixed) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* Test task: https://github.com/epam/ketcher/issues/5558 - Description: 17.4 Verify saving ambiguous RNA bases (with mapping) in IDT format (macro mode) + Description: 17.6 Verify saving ambiguous DNA bases (with mapping, mixed) in IDT format (macro mode) Case: 1. Load ambiguous bases (that have mapping to library) from KET 2. Take screenshot to make sure monomers on the canvas - 3. Open Save dialog and choose Sequence option + 3. Open Save dialog and choose IDT option 4. Take screenshot to make sure export is correct */ - await openFileAndAddToCanvasAsNewProject( - 'KET/Ambiguous-monomers/Ambiguous RNA Bases (alternatives and mixed).ket', - page, - ); + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Ambiguous DNA Bases (mixed).ket', + page, + ); - await zoomWithMouseWheel(page, -100); - await takeEditorScreenshot(page); + await zoomWithMouseWheel(page, -100); + await moveMouseAway(page); + await takeEditorScreenshot(page); - await selectTopPanelButton(TopPanelButton.Save, page); - await chooseFileFormat(page, 'IDT'); - await takeEditorScreenshot(page); + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); - await pressButton(page, 'Cancel'); - await zoomWithMouseWheel(page, 100); - }); + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 100); - test('Saving ambiguous (common) bases (with mapping) in IDT format', async () => { - /* + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, + ); + }, + ); + + test( + 'Saving ambiguous RNA bases (with mapping, alternatives) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* Test task: https://github.com/epam/ketcher/issues/5558 - Description: 17.5 Verify saving ambiguous (common) bases (with mapping) in IDT format (macro mode) + Description: 17.7 Verify saving ambiguous RNA bases (with mapping, alternatives) in IDT format (macro mode) Case: 1. Load ambiguous bases (that have mapping to library) from KET 2. Take screenshot to make sure monomers on the canvas 3. Open Save dialog and choose IDT option + (Error message should occure) 4. Take screenshot to make sure export is correct */ - await openFileAndAddToCanvasAsNewProject( - 'KET/Ambiguous-monomers/Ambiguous (common) Bases (alternatives and mixed).ket', - page, - ); + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Ambiguous RNA Bases (alternatives).ket', + page, + ); - await zoomWithMouseWheel(page, -200); - await takeEditorScreenshot(page); + await zoomWithMouseWheel(page, -100); + await moveMouseAway(page); + await takeEditorScreenshot(page); - await selectTopPanelButton(TopPanelButton.Save, page); - await chooseFileFormat(page, 'IDT'); - await takeEditorScreenshot(page); + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); - await pressButton(page, 'Cancel'); - await zoomWithMouseWheel(page, 200); - }); + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2440 issue.`, + ); + + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 100); + }, + ); + + test( + 'Saving ambiguous RNA bases (with mapping, mixed) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* + Test task: https://github.com/epam/ketcher/issues/5558 + Description: 17.8 Verify saving ambiguous RNA bases (with mapping, mixed) in IDT format (macro mode) + Case: 1. Load ambiguous bases (that have mapping to library) from KET + 2. Take screenshot to make sure monomers on the canvas + 3. Open Save dialog and choose IDT option + 4. Take screenshot to make sure export is correct + */ + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Ambiguous RNA Bases (mixed).ket', + page, + ); + + await zoomWithMouseWheel(page, -100); + await moveMouseAway(page); + await takeEditorScreenshot(page); + + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); + + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 100); + + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, + ); + }, + ); + + test( + 'Saving ambiguous (common) bases (with mapping, alternatives) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* + Test task: https://github.com/epam/ketcher/issues/5558 + Description: 17.9 Verify saving ambiguous (common) bases (with mapping, alternatives) in IDT format (macro mode) + Case: 1. Load ambiguous bases (that have mapping to library) from KET + 2. Take screenshot to make sure monomers on the canvas + 3. Open Save dialog and choose IDT option + (Error message should occure) + 4. Take screenshot to make sure export is correct + */ + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Ambiguous (common) Bases (alternatives).ket', + page, + ); + + await zoomWithMouseWheel(page, -200); + await moveMouseAway(page); + await takeEditorScreenshot(page); + + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); + + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2440 issue.`, + ); + + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 200); + }, + ); + + test( + 'Saving ambiguous (common) bases (with mapping, mixed) in IDT format', + { tag: ['@IncorrectResultBecauseOfBug'] }, + async () => { + /* + Test task: https://github.com/epam/ketcher/issues/5558 + Description: 17.10 Verify saving ambiguous (common) bases (with mapping, mixed) in IDT format (macro mode) + Case: 1. Load ambiguous bases (that have mapping to library) from KET + 2. Take screenshot to make sure monomers on the canvas + 3. Open Save dialog and choose IDT option + 4. Take screenshot to make sure export is correct + */ + await openFileAndAddToCanvasAsNewProjectMacro( + 'KET/Ambiguous-monomers/Ambiguous (common) Bases (mixed).ket', + page, + ); + + await zoomWithMouseWheel(page, -200); + await moveMouseAway(page); + await takeEditorScreenshot(page); + + await selectTopPanelButton(TopPanelButton.Save, page); + await chooseFileFormat(page, 'IDT'); + await takeEditorScreenshot(page); + + await pressButton(page, 'Cancel'); + await zoomWithMouseWheel(page, 200); + + test.fixme( + true, + `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, + ); + }, + ); }); diff --git a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts-snapshots/Ambiguous-monomers-Saving-ambiguous-DNA-bases-with-mapping-alternatives-in-IDT-format-1-chromium-linux.png 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a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts-snapshots/Ambiguous-monomers-Saving-ambiguous-peptides-without-mapping-mixed-in-IDT-format-2-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts-snapshots/Ambiguous-monomers-Saving-ambiguous-peptides-without-mapping-mixed-in-IDT-format-2-chromium-linux.png new file mode 100644 index 0000000000..3cf994699e Binary files /dev/null and b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-idt.spec.ts-snapshots/Ambiguous-monomers-Saving-ambiguous-peptides-without-mapping-mixed-in-IDT-format-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-ket.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-ket.spec.ts index 50ad7fdd78..d47060864d 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-ket.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-ket.spec.ts @@ -21,7 +21,6 @@ import { clickUndo, dragMouseTo, openFileAndAddToCanvasAsNewProjectMacro, - moveMouseToTheMiddleOfTheScreen, } from '@utils'; import { pageReload } from '@utils/common/helpers'; import { diff --git a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-sequence.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-sequence.spec.ts index 6dcbf1abfe..a1b7e06cc7 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-sequence.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/Import-Saving-Files/import-saving-sequence.spec.ts @@ -16,7 +16,6 @@ import { readFileContents, getSequence, moveMouseAway, - moveMouseToTheMiddleOfTheScreen, openFileAndAddToCanvasAsNewProjectMacro, } from '@utils'; import { closeErrorMessage } from '@utils/common/helpers'; @@ -318,6 +317,8 @@ test.describe('Import-Saving .seq Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 600); }, @@ -449,6 +450,8 @@ test.describe('Import-Saving .seq Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 100); }, @@ -512,6 +515,8 @@ test.describe('Import-Saving .seq Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 100); }, @@ -575,6 +580,8 @@ test.describe('Import-Saving .seq Files', () => { `That test fails because of https://github.com/epam/Indigo/issues/2435 issue.`, ); + await closeErrorMessage(page); + await pressButton(page, 'Cancel'); await zoomWithMouseWheel(page, 200); }, diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous (common) Bases (alternatives and mixed).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous (common) Bases (alternatives and mixed).ket deleted file mode 100644 index 4ba0f02b0b..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous (common) Bases (alternatives and mixed).ket +++ /dev/null @@ -1,2395 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer1477" - }, - { - "$ref": "monomer1478" - }, - { - "$ref": "monomer1479" - }, - { - "$ref": "monomer1480" - }, - { - "$ref": "monomer1481" - }, - { - "$ref": "monomer1482" - }, - { - "$ref": "monomer1483" - }, - { - "$ref": "monomer1484" - }, - { - "$ref": "monomer1485" - }, - { - "$ref": "monomer1486" - }, - { - "$ref": "monomer1487" - }, - { - "$ref": "monomer1488" - }, - { - "$ref": "monomer1489" - }, - { - "$ref": "monomer1490" - }, - { - "$ref": "monomer1491" - }, - { - "$ref": "monomer1492" - }, - { - "$ref": "monomer1493" - }, - { - "$ref": "monomer1494" - }, - { - "$ref": "monomer1495" - }, - { - "$ref": "monomer1496" - }, - { - "$ref": "monomer1497" - }, - { - "$ref": "monomer1498" - }, - { - "$ref": "monomer1499" - }, - { - "$ref": "monomer1500" - }, - { - "$ref": "monomer1573" - }, - { - "$ref": "monomer1574" - }, - { - "$ref": "monomer1575" - }, - { - "$ref": "monomer1576" - }, - { - "$ref": "monomer1581" - }, - { - "$ref": "monomer1582" - }, - { - "$ref": "monomer1583" - }, - { - "$ref": "monomer1584" - }, - { - "$ref": "monomer1585" - }, - { - "$ref": "monomer1586" - }, - { - "$ref": "monomer1587" - }, - { - "$ref": "monomer1588" - }, - { - "$ref": "monomer1589" - }, - { - "$ref": "monomer1590" - }, - { - "$ref": "monomer1591" - }, - { - "$ref": "monomer1592" - }, - { - "$ref": "monomer1616" - }, - { - "$ref": "monomer1617" - }, - { - "$ref": "monomer1618" - }, - { - "$ref": "monomer1619" - }, - { - "$ref": "monomer1620" - }, - { - "$ref": "monomer1621" - }, - { - "$ref": "monomer1622" - }, - { - "$ref": "monomer1623" - } - ], - "connections": [ - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1477", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1481", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1478", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1482", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1479", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1483", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1480", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1484", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1483", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1480", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1482", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1479", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1481", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1478", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1485", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1492", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1486", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1491", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1487", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1490", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1488", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1489", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1489", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1487", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1490", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1486", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1491", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1485", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1477", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1493", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1478", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1494", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1479", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1495", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1480", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1496", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1485", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1500", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1486", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1499", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1487", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1498", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1488", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1497", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1616", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1585", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1616", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1573", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1573", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1617", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1617", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1574", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1574", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1618", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1618", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1575", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1575", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1619", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1619", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1576", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1623", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1581", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1581", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1622", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1622", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1582", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1582", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1621", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1621", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1583", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1583", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1620", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1620", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1584", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1619", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1588", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1618", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1587", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1617", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1586", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1623", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1589", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1622", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1590", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1621", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1591", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1620", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1592", - "attachmentPointId": "R1" - } - } - ], - 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"monomerTemplate-R___Ribose": { - "type": "monomerTemplate", - "atoms": [ - { - "label": "O", - "location": [ - -1.1017, - -1.0663, - 0 - ] - }, - { - "label": "C", - "location": [ - -0.5897, - 0.3436, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "C", - "location": [ - 0.0809, - -1.9889, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "C", - "location": [ - 0.9095, - 0.2924, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "C", - "location": [ - 1.3239, - -1.1493, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "O", - "location": [ - 1.8285, - 1.4755, - 0 - ] - }, - { - "label": "O", - "location": [ - 2.4518, - -1.5589, - 0 - ] - }, - { - "label": "C", - "location": [ - -1.431, - 1.5834, - 0 - ] - }, - { - "label": "O", - "location": [ - 0.0399, - -3.1881, - 0 - ] - }, - { - "label": "O", - "location": [ - -2.9279, - 1.4755, - 0 - ] - }, - { - "label": "H", - "location": [ - -3.6017, - 2.4684, - 0 - ] - }, - { - "label": "H", - "location": [ - 3.0174, - 1.3125, - 0 - ] - } - ], - "bonds": [ - { - "type": 1, - "atoms": [ - 0, - 1 - ] - }, - { - "type": 1, - "atoms": [ - 0, - 2 - ] - }, - { - "type": 1, - "atoms": [ - 1, - 3 - ] - }, - { - "type": 1, - "atoms": [ - 1, - 7 - ], - "stereo": 6 - }, - { - "type": 1, - "atoms": [ - 2, - 4 - ] - }, - { - "type": 1, - "atoms": [ - 2, - 8 - ], - "stereo": 6 - }, - { - "type": 1, - "atoms": [ - 3, - 4 - ] - }, - { - "type": 1, - "atoms": [ - 3, - 5 - ], - "stereo": 1 - }, - { - "type": 1, - "atoms": [ - 4, - 6 - ], - "stereo": 1 - }, - { - "type": 1, - "atoms": [ - 5, - 11 - ] - }, - { - "type": 1, - "atoms": [ - 7, - 9 - ] - }, - { - "type": 1, - "atoms": [ - 9, - 10 - ] - } - ], - "class": "Sugar", - "classHELM": "RNA", - "id": "R___Ribose", - "fullName": "Ribose", - "alias": "R", - "attachmentPoints": [ - { - "attachmentAtom": 9, - "leavingGroup": { - "atoms": [ - 10 - ] - }, - "type": "left" - }, - { - "attachmentAtom": 5, - "leavingGroup": { - "atoms": [ - 11 - ] - }, - "type": "right" - }, - { - "attachmentAtom": 2, - "leavingGroup": { - "atoms": [ - 8 - ] - }, - "type": "side" - } - ], - "naturalAnalogShort": "R" - }, - "monomer1617": { - "type": "monomer", - "id": "1617", - "position": { - "x": 4.25, - "y": -6.891 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1618": { - "type": "monomer", - "id": "1618", - "position": { - "x": 7.25, - "y": -6.891 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1619": { - "type": "monomer", - "id": "1619", - "position": { - "x": 10.25, - "y": -6.891 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1620": { - "type": "monomer", - "id": "1620", - "position": { - "x": 10.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1621": { - "type": "monomer", - "id": "1621", - "position": { - "x": 7.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1622": { - "type": "monomer", - "id": "1622", - "position": { - "x": 4.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1623": { - "type": "monomer", - "id": "1623", - "position": { - "x": 1.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - } -} \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous DNA Bases (alternatives and mixed).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous DNA Bases (alternatives and mixed).ket deleted file mode 100644 index c622937e2f..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous DNA Bases (alternatives and mixed).ket +++ /dev/null @@ -1,2343 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer492" - }, - { - "$ref": "monomer493" - }, - { - "$ref": "monomer494" - }, - { - "$ref": "monomer495" - }, - { - "$ref": "monomer496" - }, - { - "$ref": "monomer497" - }, - { - "$ref": "monomer498" - }, - { - "$ref": "monomer514" - }, - { - "$ref": "monomer515" - }, - { - "$ref": "monomer516" - }, - { - "$ref": "monomer517" - }, - { - "$ref": "monomer518" - }, - { - "$ref": "monomer519" - }, - { - "$ref": "monomer520" - }, - { - "$ref": "monomer559" - }, - { - "$ref": "monomer560" - }, - { - "$ref": "monomer561" - }, - { - "$ref": "monomer562" - }, - { - "$ref": "monomer563" - }, - { - "$ref": "monomer564" - }, - { - "$ref": "monomer565" - }, - { - "$ref": "monomer499" - }, - { - "$ref": "monomer500" - }, - { - "$ref": "monomer501" - }, - { - "$ref": "monomer502" - }, - { - "$ref": "monomer503" - }, - { - "$ref": "monomer504" - }, - { - "$ref": "monomer505" - }, - { - "$ref": "monomer521" - }, - { - "$ref": "monomer522" - }, - { - "$ref": "monomer523" - }, - { - "$ref": "monomer524" - }, - { - "$ref": "monomer525" - }, - { - "$ref": "monomer526" - }, - { - "$ref": "monomer527" - }, - { - "$ref": "monomer567" - }, - { - "$ref": "monomer568" - }, - { - "$ref": "monomer569" - }, - { - "$ref": "monomer570" - }, - { 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"attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer496", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer519", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer497", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer520", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer498", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer514", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer559", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer515", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer560", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer516", - "attachmentPointId": 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"dR___Deoxy-Ribose" - }, - "monomer526": { - "type": "monomer", - "id": "526", - "position": { - "x": 4.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer527": { - "type": "monomer", - "id": "527", - "position": { - "x": 1.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer567": { - "type": "monomer", - "id": "567", - "position": { - "x": 2.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer568": { - "type": "monomer", - "id": "568", - "position": { - "x": 5.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer569": { - "type": "monomer", - "id": "569", - "position": { - "x": 8.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer570": { - "type": "monomer", - "id": "570", - "position": { - "x": 11.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer571": { - "type": "monomer", - "id": "571", - "position": { - "x": 14.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer572": { - "type": "monomer", - "id": "572", - "position": { - "x": 17.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer573": { - "type": "monomer", - "id": "573", - "position": { - "x": 20.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - } -} \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous RNA Bases (alternatives and mixed).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous RNA Bases (alternatives and mixed).ket deleted file mode 100644 index 8994ba39e4..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Ambiguous RNA Bases (alternatives and mixed).ket +++ /dev/null @@ -1,2360 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer1253" - }, - { - "$ref": "monomer1254" - }, - { - "$ref": "monomer1255" - }, - { - "$ref": "monomer1256" - }, - { - "$ref": "monomer1257" - }, - { - "$ref": "monomer1258" - }, - { - "$ref": "monomer1259" - }, - { - "$ref": "monomer1267" - }, - { - "$ref": "monomer1268" - }, - { - "$ref": "monomer1269" - }, - { - "$ref": "monomer1270" - }, - { - "$ref": "monomer1271" - }, - { - "$ref": "monomer1272" - }, - { - "$ref": "monomer1273" - }, - { - "$ref": "monomer1274" - }, - { - "$ref": "monomer1275" - }, - { - "$ref": "monomer1276" - }, - { - "$ref": "monomer1277" - }, - { - "$ref": "monomer1278" - }, - { - "$ref": "monomer1279" - }, - { - "$ref": "monomer1280" - }, - { - "$ref": "monomer1288" - }, - { - "$ref": "monomer1289" - }, - { - "$ref": "monomer1290" - }, - { - "$ref": "monomer1291" - }, - { - "$ref": "monomer1292" - }, - { - "$ref": "monomer1293" - }, - { - "$ref": "monomer1294" - }, - { - "$ref": "monomer1336" - }, - { - "$ref": "monomer1337" - }, - { - "$ref": "monomer1338" - }, - { - "$ref": "monomer1339" - }, - { - "$ref": "monomer1340" - }, - { - "$ref": "monomer1341" - }, - { - "$ref": "monomer1342" - }, - { - "$ref": "monomer1343" - }, - { - "$ref": "monomer1344" - }, - { - "$ref": "monomer1345" - }, - { - "$ref": "monomer1346" - }, - { - "$ref": "monomer1347" - }, - { - "$ref": "monomer1348" - }, - { - "$ref": "monomer1349" - } - ], - "connections": [ - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1336", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1267", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1336", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1253", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1337", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1288", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - 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- "templateId": "D___Aspartic acid" - }, - { - "templateId": "N___Asparagine" - } - ] - }, - "monomer247": { - "type": "ambiguousMonomer", - "id": "247", - "position": { - "x": 17.43737527687992, - "y": -8.667013463642691 - }, - "alias": "J", - "templateId": "alternatives__L___Leucine__I___Isoleucine_" - }, - "ambiguousMonomerTemplate-alternatives__L___Leucine__I___Isoleucine_": { - "type": "ambiguousMonomerTemplate", - "id": "alternatives__L___Leucine__I___Isoleucine_", - "alias": "J", - "subtype": "alternatives", - "options": [ - { - "templateId": "L___Leucine" - }, - { - "templateId": "I___Isoleucine" - } - ] - }, - "monomer248": { - "type": "ambiguousMonomer", - "id": "248", - "position": { - "x": 18.937375276879912, - "y": -8.667013463642691 - }, - "alias": "Z", - "templateId": "alternatives__E___Glutamic acid__Q___Glutamine_" - }, - "ambiguousMonomerTemplate-alternatives__E___Glutamic acid__Q___Glutamine_": { - "type": "ambiguousMonomerTemplate", - "id": "alternatives__E___Glutamic acid__Q___Glutamine_", - "alias": "Z", - "subtype": "alternatives", - "options": [ - { - "templateId": "E___Glutamic acid" - }, - { - "templateId": "Q___Glutamine" - } - ] - }, - "monomer249": { - "type": "ambiguousMonomer", - "id": "249", - "position": { - "x": 14.440844818571556, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__A___Alanine__C___Cysteine__D___Aspartic acid__E___Glutamic acid__F___Phenylalanine__G___Glycine__H___Histidine__I___Isoleucine__K___Lysine__L___Leucine__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__A___Alanine__C___Cysteine__D___Aspartic acid__E___Glutamic acid__F___Phenylalanine__G___Glycine__H___Histidine__I___Isoleucine__K___Lysine__L___Leucine__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__A___Alanine__C___Cysteine__D___Aspartic acid__E___Glutamic acid__F___Phenylalanine__G___Glycine__H___Histidine__I___Isoleucine__K___Lysine__L___Leucine__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "A___Alanine" - }, - { - "templateId": "C___Cysteine" - }, - { - "templateId": "D___Aspartic acid" - }, - { - "templateId": "E___Glutamic acid" - }, - { - "templateId": "F___Phenylalanine" - }, - { - "templateId": "G___Glycine" - }, - { - "templateId": "H___Histidine" - }, - { - "templateId": "I___Isoleucine" - }, - { - "templateId": "K___Lysine" - }, - { - "templateId": "L___Leucine" - }, - { - "templateId": "M___Methionine" - }, - { - "templateId": "N___Asparagine" - }, - { - "templateId": "O___Pyrrolysine" - }, - { - "templateId": "P___Proline" - }, - { - "templateId": "Q___Glutamine" - }, - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer250": { - "type": "ambiguousMonomer", - "id": "250", - "position": { - "x": 15.94084481857155, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__D___Aspartic acid__N___Asparagine_" - }, - "ambiguousMonomerTemplate-mixture__D___Aspartic acid__N___Asparagine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__D___Aspartic acid__N___Asparagine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "D___Aspartic acid" - }, - { - "templateId": "N___Asparagine" - } - ] - }, - "monomer251": { - "type": "ambiguousMonomer", - "id": "251", - "position": { - "x": 17.44084481857155, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__L___Leucine__I___Isoleucine_" - }, - "ambiguousMonomerTemplate-mixture__L___Leucine__I___Isoleucine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__L___Leucine__I___Isoleucine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "L___Leucine" - }, - { - "templateId": "I___Isoleucine" - } - ] - }, - "monomer252": { - "type": "ambiguousMonomer", - "id": "252", - "position": { - "x": 18.94084481857154, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__E___Glutamic acid__Q___Glutamine_" - }, - "ambiguousMonomerTemplate-mixture__E___Glutamic acid__Q___Glutamine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__E___Glutamic acid__Q___Glutamine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "E___Glutamic acid" - }, - { - "templateId": "Q___Glutamine" - } - ] - } -} \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Peptides (that have no mapping to library).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Peptides (that have no mapping to library).ket deleted file mode 100644 index 1b4c7cefd3..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/Alt/Peptides (that have no mapping to library).ket +++ /dev/null @@ -1,7167 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer308" - }, - { - "$ref": "monomer309" - }, - { - "$ref": "monomer310" - }, - { - "$ref": "monomer311" - }, - { - "$ref": "monomer312" - }, - { - "$ref": "monomer313" - }, - { - "$ref": "monomer314" - }, - { - "$ref": "monomer315" - }, - { - "$ref": "monomer316" - }, - { - "$ref": "monomer317" - }, - { - "$ref": "monomer318" - }, - { - "$ref": "monomer319" - }, - { - "$ref": "monomer320" - }, - { - "$ref": "monomer321" - }, - { - "$ref": "monomer322" - }, - { - "$ref": "monomer323" - }, - { - "$ref": "monomer324" - }, - { - "$ref": "monomer325" - }, - { - "$ref": "monomer326" - }, - { - "$ref": "monomer327" - }, - { - "$ref": "monomer391" - }, - { - "$ref": "monomer392" - }, - { - "$ref": "monomer393" - }, - { - "$ref": "monomer394" - }, - { - "$ref": "monomer395" - }, - { - "$ref": "monomer396" - }, - { - "$ref": "monomer397" - }, - { - "$ref": "monomer398" - }, - { - "$ref": "monomer399" - }, - { - "$ref": "monomer400" - }, - { - "$ref": "monomer401" - }, - { - "$ref": "monomer402" - }, - { - "$ref": "monomer403" - }, - { - "$ref": "monomer404" - }, - { - "$ref": "monomer405" - }, - { - "$ref": "monomer406" - }, - { - "$ref": "monomer407" - }, - { - "$ref": "monomer408" - }, - { - "$ref": "monomer409" - }, - { - "$ref": "monomer410" - } - ], - "connections": [ - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer308", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer309", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer309", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer310", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer310", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer311", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer311", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer312", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer313", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer314", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer314", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer315", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer315", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer316", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer316", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer317", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer318", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer319", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer319", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer320", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer320", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer321", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer321", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer322", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer323", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer324", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer324", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer325", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer325", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer326", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer326", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer327", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer312", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer313", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer322", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer323", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer391", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer392", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer392", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer393", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer393", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer394", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer394", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer395", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer395", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer396", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer396", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer397", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer397", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer398", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer398", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer399", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer399", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer400", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer401", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer402", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer402", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer403", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer403", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer404", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer404", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer405", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer405", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer406", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer406", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer407", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer407", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer408", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer408", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer409", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer409", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer410", - "attachmentPointId": "R1" - } - } - ], - "templates": [ - { - "$ref": "ambiguousMonomerTemplate-alternatives__C___Cysteine__D___Aspartic acid__E___Glutamic acid__F___Phenylalanine__G___Glycine__H___Histidine__I___Isoleucine__K___Lysine__L___Leucine__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - { - "$ref": "monomerTemplate-C___Cysteine" - }, - { - "$ref": "monomerTemplate-D___Aspartic acid" - }, - { - "$ref": "monomerTemplate-E___Glutamic acid" - }, - { - "$ref": "monomerTemplate-F___Phenylalanine" - }, - { - "$ref": "monomerTemplate-G___Glycine" - }, - { - "$ref": "monomerTemplate-H___Histidine" - }, - { - "$ref": "monomerTemplate-I___Isoleucine" - }, - { - "$ref": "monomerTemplate-K___Lysine" - }, - { - "$ref": "monomerTemplate-L___Leucine" - }, - { - 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"ambiguousMonomerTemplate-mixture__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "M___Methionine" - }, - { - "templateId": "N___Asparagine" - }, - { - "templateId": "O___Pyrrolysine" - }, - { - "templateId": "P___Proline" - }, - { - "templateId": "Q___Glutamine" - }, - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer401": { - "type": "ambiguousMonomer", - "id": "401", - "position": { - "x": 1.25, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "N___Asparagine" - }, - { - "templateId": "O___Pyrrolysine" - }, - { - "templateId": "P___Proline" - }, - { - "templateId": "Q___Glutamine" - }, - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer402": { - "type": "ambiguousMonomer", - "id": "402", - "position": { - "x": 2.75, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "O___Pyrrolysine" - }, - { - "templateId": "P___Proline" - }, - { - "templateId": "Q___Glutamine" - }, - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer403": { - "type": "ambiguousMonomer", - "id": "403", - "position": { - "x": 4.25, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "P___Proline" - }, - { - "templateId": "Q___Glutamine" - }, - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer404": { - "type": "ambiguousMonomer", - "id": "404", - "position": { - "x": 5.75, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "Q___Glutamine" - }, - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer405": { - "type": "ambiguousMonomer", - "id": "405", - "position": { - "x": 7.25, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer406": { - "type": "ambiguousMonomer", - "id": "406", - "position": { - "x": 8.75, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer407": { - "type": "ambiguousMonomer", - "id": "407", - "position": { - "x": 10.25, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer408": { - "type": "ambiguousMonomer", - "id": "408", - "position": { - "x": 11.75, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer409": { - "type": "ambiguousMonomer", - "id": "409", - "position": { - "x": 13.25, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer410": { - "type": "ambiguousMonomer", - "id": "410", - "position": { - "x": 14.75, - "y": -5.75 - }, - "alias": "%", - "templateId": "mixture__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - } -} \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous (common) Bases (alternatives and mixed).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous (common) Bases (alternatives and mixed).ket deleted file mode 100644 index 4ba0f02b0b..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous (common) Bases (alternatives and mixed).ket +++ /dev/null @@ -1,2395 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer1477" - }, - { - "$ref": "monomer1478" - }, - { - "$ref": "monomer1479" - }, - { - "$ref": "monomer1480" - }, - { - "$ref": "monomer1481" - }, - { - "$ref": "monomer1482" - }, - { - "$ref": "monomer1483" - }, - { - "$ref": "monomer1484" - }, - { - "$ref": "monomer1485" - }, - { - "$ref": "monomer1486" - }, - { - "$ref": "monomer1487" - }, - { - "$ref": "monomer1488" - }, - { - "$ref": "monomer1489" - }, - { - "$ref": "monomer1490" - }, - { - "$ref": "monomer1491" - }, - { - "$ref": "monomer1492" - }, - { - "$ref": "monomer1493" - }, - { - "$ref": "monomer1494" - }, - { - "$ref": "monomer1495" - }, - { - "$ref": "monomer1496" - }, - { - "$ref": "monomer1497" - }, - { - "$ref": "monomer1498" - }, - { - "$ref": "monomer1499" - }, - { - "$ref": "monomer1500" - }, - { - "$ref": "monomer1573" - }, - { - "$ref": "monomer1574" - }, - { - "$ref": "monomer1575" - }, - { - "$ref": "monomer1576" - }, - { - "$ref": "monomer1581" - }, - { - "$ref": "monomer1582" - }, - { - "$ref": "monomer1583" - }, - { - "$ref": "monomer1584" - }, - { - "$ref": "monomer1585" - }, - { - "$ref": "monomer1586" - }, - { - "$ref": "monomer1587" - }, - { - "$ref": "monomer1588" - }, - { - "$ref": "monomer1589" - }, - { - "$ref": "monomer1590" - }, - { - "$ref": "monomer1591" - }, - { - "$ref": "monomer1592" - }, - { - "$ref": "monomer1616" - }, - { - "$ref": "monomer1617" - }, - { - "$ref": "monomer1618" - }, - { - "$ref": "monomer1619" - }, - { - "$ref": "monomer1620" - }, - { - "$ref": "monomer1621" - }, - { - "$ref": "monomer1622" - }, - { - "$ref": "monomer1623" - } - ], - "connections": [ - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1477", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1481", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1478", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1482", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1479", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1483", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1480", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1484", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1483", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1480", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1482", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1479", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1481", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1478", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1485", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1492", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1486", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1491", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1487", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1490", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1488", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1489", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1489", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1487", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1490", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1486", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1491", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1485", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1477", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1493", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1478", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1494", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1479", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1495", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1480", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1496", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1485", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1500", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1486", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1499", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1487", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1498", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1488", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1497", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1616", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer1585", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer1616", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer1573", - 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-5.3870000000000005 - }, - "alias": "%", - "templateId": "mixture__C___Cytosine__G___Guanine_" - }, - "ambiguousMonomerTemplate-mixture__C___Cytosine__G___Guanine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__C___Cytosine__G___Guanine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "C___Cytosine" - }, - { - "templateId": "G___Guanine" - } - ] - }, - "monomer1500": { - "type": "ambiguousMonomer", - "id": "1500", - "position": { - "x": 10.25, - "y": -5.3870000000000005 - }, - "alias": "%", - "templateId": "mixture__A___Adenine__C___Cytosine__G___Guanine_" - }, - "ambiguousMonomerTemplate-mixture__A___Adenine__C___Cytosine__G___Guanine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__A___Adenine__C___Cytosine__G___Guanine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "A___Adenine" - }, - { - "templateId": "C___Cytosine" - }, - { - "templateId": "G___Guanine" - } - ] - }, - "monomer1573": { - "type": "monomer", - "id": "1573", - "position": { - "x": 2.75, - "y": -6.891 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1574": { - "type": "monomer", - "id": "1574", - "position": { - "x": 5.75, - "y": -6.891 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1575": { - "type": "monomer", - "id": "1575", - "position": { - "x": 8.75, - "y": -6.891 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1576": { - "type": "monomer", - "id": "1576", - "position": { - "x": 11.75, - "y": -6.891 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1581": { - "type": "monomer", - "id": "1581", - "position": { - "x": 2.75, - "y": -9.711500000000001 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1582": { - "type": "monomer", - "id": "1582", - "position": { - "x": 5.75, - "y": -9.711500000000001 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1583": { - "type": "monomer", - "id": "1583", - "position": { - "x": 8.75, - "y": -9.711500000000001 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1584": { - "type": "monomer", - "id": "1584", - "position": { - "x": 11.75, - "y": -9.711500000000001 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer1585": { - "type": "ambiguousMonomer", - "id": "1585", - "position": { - "x": 1.25, - "y": -8.207500000000001 - }, - "alias": "M", - "templateId": "alternatives__A___Adenine__C___Cytosine_" - }, - "monomer1586": { - "type": "ambiguousMonomer", - "id": "1586", - "position": { - "x": 4.25, - "y": -8.207500000000001 - }, - "alias": "R", - "templateId": "alternatives__A___Adenine__G___Guanine_" - }, - "monomer1587": { - "type": "ambiguousMonomer", - "id": "1587", - "position": { - "x": 7.25, - "y": -8.207500000000001 - }, - "alias": "S", - "templateId": "alternatives__C___Cytosine__G___Guanine_" - }, - "monomer1588": { - "type": "ambiguousMonomer", - "id": "1588", - "position": { - "x": 10.25, - "y": -8.207500000000001 - }, - "alias": "V", - "templateId": "alternatives__A___Adenine__C___Cytosine__G___Guanine_" - }, - "monomer1589": { - "type": "ambiguousMonomer", - "id": "1589", - "position": { - "x": 1.25, - "y": -11.028 - }, - "alias": "%", - "templateId": "mixture__A___Adenine__C___Cytosine_" - }, - "monomer1590": { - "type": "ambiguousMonomer", - "id": "1590", - "position": { - "x": 4.25, - "y": -11.028 - }, - "alias": "%", - "templateId": "mixture__A___Adenine__G___Guanine_" - }, - "monomer1591": { - "type": "ambiguousMonomer", - "id": "1591", - "position": { - "x": 7.25, - "y": -11.028 - }, - "alias": "%", - "templateId": "mixture__C___Cytosine__G___Guanine_" - }, - "monomer1592": { - "type": "ambiguousMonomer", - "id": "1592", - "position": { - "x": 10.25, - "y": -11.028 - }, - "alias": "%", - "templateId": "mixture__A___Adenine__C___Cytosine__G___Guanine_" - }, - "monomer1616": { - "type": "monomer", - "id": "1616", - "position": { - "x": 1.25, - "y": -6.891 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomerTemplate-R___Ribose": { - "type": "monomerTemplate", - "atoms": [ - { - "label": "O", - "location": [ - -1.1017, - -1.0663, - 0 - ] - }, - { - "label": "C", - "location": [ - -0.5897, - 0.3436, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "C", - "location": [ - 0.0809, - -1.9889, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "C", - "location": [ - 0.9095, - 0.2924, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "C", - "location": [ - 1.3239, - -1.1493, - 0 - ], - "stereoLabel": "abs" - }, - { - "label": "O", - "location": [ - 1.8285, - 1.4755, - 0 - ] - }, - { - "label": "O", - "location": [ - 2.4518, - -1.5589, - 0 - ] - }, - { - "label": "C", - "location": [ - -1.431, - 1.5834, - 0 - ] - }, - { - "label": "O", - "location": [ - 0.0399, - -3.1881, - 0 - ] - }, - { - "label": "O", - "location": [ - -2.9279, - 1.4755, - 0 - ] - }, - { - "label": "H", - "location": [ - -3.6017, - 2.4684, - 0 - ] - }, - { - "label": "H", - "location": [ - 3.0174, - 1.3125, - 0 - ] - } - ], - "bonds": [ - { - "type": 1, - "atoms": [ - 0, - 1 - ] - }, - { - "type": 1, - "atoms": [ - 0, - 2 - ] - }, - { - "type": 1, - "atoms": [ - 1, - 3 - ] - }, - { - "type": 1, - "atoms": [ - 1, - 7 - ], - "stereo": 6 - }, - { - "type": 1, - "atoms": [ - 2, - 4 - ] - }, - { - "type": 1, - "atoms": [ - 2, - 8 - ], - "stereo": 6 - }, - { - "type": 1, - "atoms": [ - 3, - 4 - ] - }, - { - "type": 1, - "atoms": [ - 3, - 5 - ], - "stereo": 1 - }, - { - "type": 1, - "atoms": [ - 4, - 6 - ], - "stereo": 1 - }, - { - "type": 1, - "atoms": [ - 5, - 11 - ] - }, - { - "type": 1, - "atoms": [ - 7, - 9 - ] - }, - { - "type": 1, - "atoms": [ - 9, - 10 - ] - } - ], - "class": "Sugar", - "classHELM": "RNA", - "id": "R___Ribose", - "fullName": "Ribose", - "alias": "R", - "attachmentPoints": [ - { - "attachmentAtom": 9, - "leavingGroup": { - "atoms": [ - 10 - ] - }, - "type": "left" - }, - { - "attachmentAtom": 5, - "leavingGroup": { - "atoms": [ - 11 - ] - }, - "type": "right" - }, - { - "attachmentAtom": 2, - "leavingGroup": { - "atoms": [ - 8 - ] - }, - "type": "side" - } - ], - "naturalAnalogShort": "R" - }, - "monomer1617": { - "type": "monomer", - "id": "1617", - "position": { - "x": 4.25, - "y": -6.891 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1618": { - "type": "monomer", - "id": "1618", - "position": { - "x": 7.25, - "y": -6.891 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1619": { - "type": "monomer", - "id": "1619", - "position": { - "x": 10.25, - "y": -6.891 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1620": { - "type": "monomer", - "id": "1620", - "position": { - "x": 10.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1621": { - "type": "monomer", - "id": "1621", - "position": { - "x": 7.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1622": { - "type": "monomer", - "id": "1622", - "position": { - "x": 4.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - }, - "monomer1623": { - "type": "monomer", - "id": "1623", - "position": { - "x": 1.25, - "y": -9.711500000000001 - }, - "alias": "R", - "templateId": "R___Ribose" - } -} \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous DNA Bases (alternatives and mixed).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous DNA Bases (alternatives and mixed).ket deleted file mode 100644 index c622937e2f..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous DNA Bases (alternatives and mixed).ket +++ /dev/null @@ -1,2343 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer492" - }, - { - "$ref": "monomer493" - }, - { - "$ref": "monomer494" - }, - { - "$ref": "monomer495" - }, - { - "$ref": "monomer496" - }, - { - "$ref": "monomer497" - }, - { - "$ref": "monomer498" - }, - { - "$ref": "monomer514" - }, - { - "$ref": "monomer515" - }, - { - "$ref": "monomer516" - }, - { - "$ref": "monomer517" - }, - { - "$ref": "monomer518" - }, - { - "$ref": "monomer519" - }, - { - "$ref": "monomer520" - }, - { - "$ref": "monomer559" - }, - { - "$ref": "monomer560" - }, - { - "$ref": "monomer561" - }, - { - "$ref": "monomer562" - }, - { - "$ref": "monomer563" - }, - { - "$ref": "monomer564" - }, - { - "$ref": "monomer565" - }, - { - "$ref": "monomer499" - }, - { - "$ref": "monomer500" - }, - { - "$ref": "monomer501" - }, - { - "$ref": "monomer502" - }, - { - "$ref": "monomer503" - }, - { - "$ref": "monomer504" - }, - { - "$ref": "monomer505" - }, - { - "$ref": "monomer521" - }, - { - "$ref": "monomer522" - }, - { - "$ref": "monomer523" - }, - { - "$ref": "monomer524" - }, - { - "$ref": "monomer525" - }, - { - "$ref": "monomer526" - }, - { - "$ref": "monomer527" - }, - { - "$ref": "monomer567" - }, - { - "$ref": "monomer568" - }, - { - "$ref": 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"endpoint1": { - "monomerId": "monomer518", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer496", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer519", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer497", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer520", - "attachmentPointId": "R3" - }, - "endpoint2": { - "monomerId": "monomer498", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer514", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer559", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer515", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer560", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - 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"position": { - "x": 13.25, - "y": -5.3870000000000005 - }, - "alias": "%", - "templateId": "mixture__G___Guanine__T___Thymine_" - }, - "ambiguousMonomerTemplate-mixture__G___Guanine__T___Thymine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__G___Guanine__T___Thymine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "G___Guanine" - }, - { - "templateId": "T___Thymine" - } - ] - }, - "monomer504": { - "type": "ambiguousMonomer", - "id": "504", - "position": { - "x": 16.25, - "y": -5.3870000000000005 - }, - "alias": "%", - "templateId": "mixture__A___Adenine__T___Thymine_" - }, - "ambiguousMonomerTemplate-mixture__A___Adenine__T___Thymine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__A___Adenine__T___Thymine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "A___Adenine" - }, - { - "templateId": "T___Thymine" - } - ] - }, - "monomer505": { - "type": "ambiguousMonomer", - "id": "505", - "position": { - "x": 19.25, - "y": -5.3870000000000005 - }, - "alias": "%", - "templateId": "mixture__C___Cytosine__T___Thymine_" - }, - "ambiguousMonomerTemplate-mixture__C___Cytosine__T___Thymine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__C___Cytosine__T___Thymine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "C___Cytosine" - }, - { - "templateId": "T___Thymine" - } - ] - }, - "monomer521": { - "type": "monomer", - "id": "521", - "position": { - "x": 19.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer522": { - "type": "monomer", - "id": "522", - "position": { - "x": 16.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer523": { - "type": "monomer", - "id": "523", - "position": { - "x": 13.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer524": { - "type": "monomer", - "id": "524", - "position": { - "x": 10.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer525": { - "type": "monomer", - "id": "525", - "position": { - "x": 7.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer526": { - "type": "monomer", - "id": "526", - "position": { - "x": 4.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer527": { - "type": "monomer", - "id": "527", - "position": { - "x": 1.25, - "y": -4.0705 - }, - "alias": "dR", - "templateId": "dR___Deoxy-Ribose" - }, - "monomer567": { - "type": "monomer", - "id": "567", - "position": { - "x": 2.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer568": { - "type": "monomer", - "id": "568", - "position": { - "x": 5.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer569": { - "type": "monomer", - "id": "569", - "position": { - "x": 8.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer570": { - "type": "monomer", - "id": "570", - "position": { - "x": 11.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer571": { - "type": "monomer", - "id": "571", - "position": { - "x": 14.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer572": { - "type": "monomer", - "id": "572", - "position": { - "x": 17.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - }, - "monomer573": { - "type": "monomer", - "id": "573", - "position": { - "x": 20.75, - "y": -4.0705 - }, - "alias": "P", - "templateId": "P___Phosphate" - } -} \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous RNA Bases (alternatives and mixed).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous RNA Bases (alternatives and mixed).ket deleted file mode 100644 index 8994ba39e4..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Ambiguous RNA Bases (alternatives and mixed).ket +++ /dev/null @@ -1,2360 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer1253" - }, - { - "$ref": "monomer1254" - }, - { - "$ref": "monomer1255" - }, - { - "$ref": "monomer1256" - }, - { - "$ref": "monomer1257" - }, - { - "$ref": "monomer1258" - }, - { - "$ref": "monomer1259" - }, - { - "$ref": "monomer1267" - }, - { - "$ref": "monomer1268" - }, - { - "$ref": "monomer1269" - }, - { - "$ref": "monomer1270" - }, - { - "$ref": "monomer1271" - }, - { - "$ref": "monomer1272" - }, - { - "$ref": "monomer1273" - }, - { - "$ref": "monomer1274" - }, - { - "$ref": "monomer1275" - }, - { - "$ref": "monomer1276" - }, - { - "$ref": "monomer1277" - }, - { - "$ref": "monomer1278" - }, - { - "$ref": "monomer1279" - }, - { - "$ref": "monomer1280" - }, - { - "$ref": "monomer1288" - }, - { - "$ref": "monomer1289" - }, - { - "$ref": "monomer1290" - }, - { - "$ref": "monomer1291" - }, - 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1, - "atoms": [ - 9, - 12 - ] - }, - { - "type": 1, - "atoms": [ - 0, - 13 - ] - }, - { - "type": 1, - "atoms": [ - 12, - 14 - ] - } - ], - "class": "AminoAcid", - "classHELM": "PEPTIDE", - "id": "Y___Tyrosine", - "fullName": "Tyrosine", - "alias": "Y", - "attachmentPoints": [ - { - "attachmentAtom": 3, - "leavingGroup": { - "atoms": [ - 4 - ] - }, - "type": "left" - }, - { - "attachmentAtom": 0, - "leavingGroup": { - "atoms": [ - 13 - ] - }, - "type": "right" - }, - { - "attachmentAtom": 12, - "leavingGroup": { - "atoms": [ - 14 - ] - }, - "type": "side" - } - ], - "naturalAnalogShort": "Y" - }, - "monomer246": { - "type": "ambiguousMonomer", - "id": "246", - "position": { - "x": 15.937375276879907, - "y": -8.667013463642691 - }, - "alias": "B", - "templateId": "alternatives__D___Aspartic acid__N___Asparagine_" - }, - "ambiguousMonomerTemplate-alternatives__D___Aspartic acid__N___Asparagine_": { - "type": "ambiguousMonomerTemplate", - "id": "alternatives__D___Aspartic acid__N___Asparagine_", - "alias": "B", - "subtype": "alternatives", - "options": [ - { - "templateId": "D___Aspartic acid" - }, - { - "templateId": "N___Asparagine" - } - ] - }, - "monomer247": { - "type": "ambiguousMonomer", - "id": "247", - "position": { - "x": 17.43737527687992, - "y": -8.667013463642691 - }, - "alias": "J", - "templateId": "alternatives__L___Leucine__I___Isoleucine_" - }, - "ambiguousMonomerTemplate-alternatives__L___Leucine__I___Isoleucine_": { - "type": "ambiguousMonomerTemplate", - "id": "alternatives__L___Leucine__I___Isoleucine_", - "alias": "J", - "subtype": "alternatives", - "options": [ - { - "templateId": "L___Leucine" - }, - { - "templateId": "I___Isoleucine" - } - ] - }, - "monomer248": { - "type": "ambiguousMonomer", - "id": "248", - "position": { - "x": 18.937375276879912, - "y": -8.667013463642691 - }, - "alias": "Z", - "templateId": "alternatives__E___Glutamic acid__Q___Glutamine_" - }, - "ambiguousMonomerTemplate-alternatives__E___Glutamic acid__Q___Glutamine_": { - "type": "ambiguousMonomerTemplate", - "id": "alternatives__E___Glutamic acid__Q___Glutamine_", - "alias": "Z", - "subtype": "alternatives", - "options": [ - { - "templateId": "E___Glutamic acid" - }, - { - "templateId": "Q___Glutamine" - } - ] - }, - "monomer249": { - "type": "ambiguousMonomer", - "id": "249", - "position": { - "x": 14.440844818571556, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__A___Alanine__C___Cysteine__D___Aspartic acid__E___Glutamic acid__F___Phenylalanine__G___Glycine__H___Histidine__I___Isoleucine__K___Lysine__L___Leucine__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_" - }, - "ambiguousMonomerTemplate-mixture__A___Alanine__C___Cysteine__D___Aspartic acid__E___Glutamic acid__F___Phenylalanine__G___Glycine__H___Histidine__I___Isoleucine__K___Lysine__L___Leucine__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__A___Alanine__C___Cysteine__D___Aspartic acid__E___Glutamic acid__F___Phenylalanine__G___Glycine__H___Histidine__I___Isoleucine__K___Lysine__L___Leucine__M___Methionine__N___Asparagine__O___Pyrrolysine__P___Proline__Q___Glutamine__R___Arginine__S___Serine__T___Threonine__U___Selenocysteine__V___Valine__W___Tryptophan__Y___Tyrosine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "A___Alanine" - }, - { - "templateId": "C___Cysteine" - }, - { - "templateId": "D___Aspartic acid" - }, - { - "templateId": "E___Glutamic acid" - }, - { - "templateId": "F___Phenylalanine" - }, - { - "templateId": "G___Glycine" - }, - { - "templateId": "H___Histidine" - }, - { - "templateId": "I___Isoleucine" - }, - { - "templateId": "K___Lysine" - }, - { - "templateId": "L___Leucine" - }, - { - "templateId": "M___Methionine" - }, - { - "templateId": "N___Asparagine" - }, - { - "templateId": "O___Pyrrolysine" - }, - { - "templateId": "P___Proline" - }, - { - "templateId": "Q___Glutamine" - }, - { - "templateId": "R___Arginine" - }, - { - "templateId": "S___Serine" - }, - { - "templateId": "T___Threonine" - }, - { - "templateId": "U___Selenocysteine" - }, - { - "templateId": "V___Valine" - }, - { - "templateId": "W___Tryptophan" - }, - { - "templateId": "Y___Tyrosine" - } - ] - }, - "monomer250": { - "type": "ambiguousMonomer", - "id": "250", - "position": { - "x": 15.94084481857155, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__D___Aspartic acid__N___Asparagine_" - }, - "ambiguousMonomerTemplate-mixture__D___Aspartic acid__N___Asparagine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__D___Aspartic acid__N___Asparagine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "D___Aspartic acid" - }, - { - "templateId": "N___Asparagine" - } - ] - }, - "monomer251": { - "type": "ambiguousMonomer", - "id": "251", - "position": { - "x": 17.44084481857155, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__L___Leucine__I___Isoleucine_" - }, - "ambiguousMonomerTemplate-mixture__L___Leucine__I___Isoleucine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__L___Leucine__I___Isoleucine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "L___Leucine" - }, - { - "templateId": "I___Isoleucine" - } - ] - }, - "monomer252": { - "type": "ambiguousMonomer", - "id": "252", - "position": { - "x": 18.94084481857154, - "y": -9.69069934555454 - }, - "alias": "%", - "templateId": "mixture__E___Glutamic acid__Q___Glutamine_" - }, - "ambiguousMonomerTemplate-mixture__E___Glutamic acid__Q___Glutamine_": { - "type": "ambiguousMonomerTemplate", - "id": "mixture__E___Glutamic acid__Q___Glutamine_", - "alias": "%", - "subtype": "mixture", - "options": [ - { - "templateId": "E___Glutamic acid" - }, - { - "templateId": "Q___Glutamine" - } - ] - } -} \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Peptides (that have no mapping to library).ket b/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Peptides (that have no mapping to library).ket deleted file mode 100644 index 1b4c7cefd3..0000000000 --- a/ketcher-autotests/tests/test-data/KET/Ambiguous-monomers/mix/Peptides (that have no mapping to library).ket +++ /dev/null @@ -1,7167 +0,0 @@ -{ - "root": { - "nodes": [ - { - "$ref": "monomer308" - }, - { - "$ref": "monomer309" - }, - { - "$ref": "monomer310" - }, - { - "$ref": "monomer311" - }, - { - "$ref": "monomer312" - }, - { - "$ref": "monomer313" - }, - { - "$ref": "monomer314" - }, - { - "$ref": "monomer315" - }, - { - "$ref": "monomer316" - }, - { - "$ref": "monomer317" - }, - { - "$ref": "monomer318" - }, - { - "$ref": "monomer319" - }, - { - "$ref": "monomer320" - }, - { - "$ref": "monomer321" - }, - { - "$ref": "monomer322" - }, - { - "$ref": "monomer323" - }, - { - "$ref": "monomer324" - }, - { - "$ref": "monomer325" - }, - { - "$ref": "monomer326" - }, - { - "$ref": "monomer327" - }, - { - "$ref": "monomer391" - }, - { - "$ref": "monomer392" - }, - { - "$ref": "monomer393" - }, - { - "$ref": "monomer394" - }, - { - "$ref": "monomer395" - }, - { - "$ref": "monomer396" - }, - { - "$ref": "monomer397" - }, - { - "$ref": "monomer398" - }, - { - "$ref": "monomer399" - }, - { - "$ref": "monomer400" - }, - { - "$ref": "monomer401" - }, - { - "$ref": "monomer402" - }, - { - "$ref": "monomer403" - }, - { - "$ref": "monomer404" - }, - { - "$ref": "monomer405" - }, - { - "$ref": "monomer406" - }, - { - "$ref": "monomer407" - }, - { - "$ref": "monomer408" - }, - { - "$ref": "monomer409" - }, - { - "$ref": "monomer410" - } - ], - "connections": [ - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer308", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer309", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer309", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer310", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer310", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer311", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer311", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer312", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer313", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer314", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer314", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer315", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer315", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer316", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer316", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer317", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer318", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer319", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer319", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer320", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer320", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer321", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer321", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer322", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer323", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer324", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer324", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer325", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer325", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer326", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer326", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer327", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer312", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer313", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer322", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer323", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer391", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer392", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer392", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer393", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer393", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer394", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer394", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer395", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer395", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer396", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer396", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer397", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer397", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer398", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer398", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer399", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer399", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer400", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer401", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer402", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer402", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer403", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer403", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer404", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer404", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer405", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer405", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer406", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer406", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer407", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer407", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer408", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": "monomer408", - "attachmentPointId": "R2" - }, - "endpoint2": { - "monomerId": "monomer409", - "attachmentPointId": "R1" - } - }, - { - "connectionType": "single", - "endpoint1": { - "monomerId": 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