#4495 - Macro: UI support for IDT import/export

epam · Apr 29, 2024 · 99ee2c0 · 99ee2c0
1 parent 65a15fa
commit 99ee2c0
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Showing 10 changed files with 36 additions and 1 deletion.
diff --git a/packages/ketcher-core/src/application/formatters/formatProperties.ts b/packages/ketcher-core/src/application/formatters/formatProperties.ts
@@ -132,6 +132,12 @@ const formatProperties: FormatPropertiesMap = {
     ['.fasta'],
     true,
   ),
+  idt: new SupportedFormatProperties(
+    'IDT',
+    ChemicalMimeType.IDT,
+    ['.idt'],
+    false,
+  ),
   sequence: new SupportedFormatProperties(
     'SEQUENCE',
     ChemicalMimeType.SEQUENCE,

diff --git a/packages/ketcher-core/src/application/formatters/structFormatter.types.ts b/packages/ketcher-core/src/application/formatters/structFormatter.types.ts
@@ -51,6 +51,7 @@ export enum SupportedFormat {
   sdfV3000 = 'sdfV3000',
   fasta = 'fasta',
   sequence = 'sequence',
+  idt = 'idt',
   unknown = 'unknown',
 }
 

diff --git a/packages/ketcher-core/src/application/ketcher.ts b/packages/ketcher-core/src/application/ketcher.ts
@@ -162,6 +162,15 @@ export class Ketcher {
     return molfile;
   }
 
+  getIdt(): Promise<string> {
+    return getStructure(
+      SupportedFormat.idt,
+      this.#formatterFactory,
+      this.#editor.struct(),
+      CoreEditor.provideEditorInstance()?.drawingEntitiesManager,
+    );
+  }
+
   async getRxn(molfileFormat: MolfileFormat = 'v2000'): Promise<string> {
     if (window.isPolymerEditorTurnedOn) {
       throw new Error('RXN format is not available in macro mode');

diff --git a/packages/ketcher-core/src/domain/services/struct/structService.types.ts b/packages/ketcher-core/src/domain/services/struct/structService.types.ts
@@ -34,6 +34,7 @@ export enum ChemicalMimeType {
   RNA = 'chemical/x-rna-sequence',
   DNA = 'chemical/x-dna-sequence',
   PEPTIDE = 'chemical/x-peptide-sequence',
+  IDT = 'chemical/x-idt',
 }
 
 export interface WithStruct {

diff --git a/packages/ketcher-macromolecules/src/components/modal/Open/Open.tsx b/packages/ketcher-macromolecules/src/components/modal/Open/Open.tsx
@@ -95,6 +95,7 @@ const options: Array<Option> = [
   { id: 'mol', label: 'MDL Molfile V3000' },
   { id: 'seq', label: 'Sequence' },
   { id: 'fasta', label: 'FASTA' },
+  { id: 'idt', label: 'IDT' },
 ];
 
 const additionalOptions: Array<Option> = [

diff --git a/packages/ketcher-macromolecules/src/components/modal/save/Save.tsx b/packages/ketcher-macromolecules/src/components/modal/save/Save.tsx
@@ -49,12 +49,14 @@ const options: Array<Option> = [
   { id: 'mol', label: 'MDL Molfile V3000' },
   { id: 'sequence', label: 'Sequence' },
   { id: 'fasta', label: 'FASTA' },
+  { id: 'idt', label: 'IDT' },
 ];
 
 const formatDetector = {
   mol: ChemicalMimeType.Mol,
   fasta: ChemicalMimeType.FASTA,
   sequence: ChemicalMimeType.SEQUENCE,
+  idt: ChemicalMimeType.IDT,
 };
 
 const StyledModal = styled(Modal)({

diff --git a/packages/ketcher-macromolecules/src/helpers/formats/formatProperties.ts b/packages/ketcher-macromolecules/src/helpers/formats/formatProperties.ts
@@ -19,7 +19,7 @@ import {
   SupportedFormatProperties,
 } from './supportedFormatProperties';
 
-export type SupportedFormats = 'mol' | 'ket' | 'fasta' | 'sequence';
+export type SupportedFormats = 'mol' | 'ket' | 'fasta' | 'sequence' | 'idt';
 
 type FormatProperties = {
   [key in SupportedFormats]: SupportedFormatProperties;
@@ -54,6 +54,13 @@ const formatProperties: FormatProperties = {
     false,
     {},
   ),
+  idt: new SupportedFormatProperties(
+    'IDT',
+    ChemicalMimeType.Idt,
+    ['.idt'],
+    false,
+    {},
+  ),
 };
 
 export const getPropertiesByFormat = (format: SupportedFormats) => {

diff --git a/packages/ketcher-macromolecules/src/helpers/formats/supportedFormatProperties.ts b/packages/ketcher-macromolecules/src/helpers/formats/supportedFormatProperties.ts
@@ -20,6 +20,7 @@ export enum ChemicalMimeType {
   Helm = 'chemical/x-helm',
   Fasta = 'chemical/x-fasta',
   Sequence = 'chemical/x-sequence',
+  Idt = 'chemical/x-idt',
 }
 
 interface SupportedFormatPropertiesOptions {

diff --git a/packages/ketcher-standalone/src/infrastructure/services/struct/indigoWorker.types.ts b/packages/ketcher-standalone/src/infrastructure/services/struct/indigoWorker.types.ts
@@ -65,6 +65,7 @@ export enum SupportedFormat {
   SDF = 'sdf',
   FASTA = 'fasta',
   SEQUENCE = 'sequence',
+  IDT = 'idt',
 }
 
 export interface WithStruct {

diff --git a/packages/ketcher-standalone/src/infrastructure/services/struct/standaloneStructService.ts b/packages/ketcher-standalone/src/infrastructure/services/struct/standaloneStructService.ts
@@ -137,6 +137,10 @@ function convertMimeTypeToOutputFormat(
       format = SupportedFormat.SEQUENCE;
       break;
     }
+    case ChemicalMimeType.IDT: {
+      format = SupportedFormat.IDT;
+      break;
+    }
     case ChemicalMimeType.UNKNOWN:
     default: {
       throw new Error('Unsupported chemical mime type');
@@ -271,6 +275,7 @@ class IndigoService implements StructService {
       struct,
     } = data;
     const format = convertMimeTypeToOutputFormat(outputFormat);
+    console.log('convert format', format);
 
     return new Promise((resolve, reject) => {
       const action = ({ data }: OutputMessageWrapper) => {
@@ -308,6 +313,7 @@ class IndigoService implements StructService {
       this.EE.removeListener(WorkerEvent.Convert, action);
       this.EE.addListener(WorkerEvent.Convert, action);
 
+      console.log('convert worker.postMessage', inputMessage);
       this.worker.postMessage(inputMessage);
     });
   }