#296 Ketcher API: Add possibility to save RXN files

- update StructFormatter methods
- add containsReaction() method
- add getRxnAsync() method

packages/ketcher-core/src/format/FormatterFactory.ts

@@ -6,7 +6,6 @@ import {
 } from '../chem'
 import { StructService, StructServiceOptions } from '../infrastructure/services'
 import {
-  StructProvider,
   StructFormatter,
   SupportedFormat,
   FormatterFactoryOptions
@@ -19,7 +18,6 @@ import { SmilesFormatter } from './SmilesFormatter'
 
 export class FormatterFactory {
   constructor(
-    private readonly structProvider: StructProvider,
     private readonly structService: StructService,
     private readonly graphManager: GraphManager,
     private readonly molfileManager: MolfileManager,
@@ -62,28 +60,22 @@ export class FormatterFactory {
     let formatter: StructFormatter
     switch (format) {
       case 'graph':
-        formatter = new GraphFormatter(this.structProvider, this.graphManager)
+        formatter = new GraphFormatter(this.graphManager)
         break
 
       case 'mol':
         formatter = new MolfileV2000Formatter(
-          this.structProvider,
           this.molfileManager,
           molfileParseOptions
         )
         break
 
       case 'rxn':
-        formatter = new RxnFormatter(
-          this.structProvider,
-          this.molfileManager,
-          molfileParseOptions
-        )
+        formatter = new RxnFormatter(this.molfileManager, molfileParseOptions)
         break
 
       case 'smiles':
         formatter = new SmilesFormatter(
-          this.structProvider,
           this.smilesManager,
 
           // only for ServerFormatter, because 'getStructureFromStringAsync' is delegated to it
@@ -104,7 +96,6 @@ export class FormatterFactory {
       case 'smarts':
       default:
         formatter = new ServerFormatter(
-          this.structProvider,
           this.structService,
           this.molfileManager,
           format,

packages/ketcher-core/src/format/GraphFormatter.ts

@@ -1,16 +1,8 @@
 import { GraphManager, Struct } from '../chem'
-import { StructFormatter, StructProvider } from './structFormatter.types'
+import { StructFormatter } from './structFormatter.types'
 
-export class GraphFormatter implements StructFormatter<string> {
-  constructor(
-    private readonly structProvider: StructProvider,
-    private readonly graphManager: GraphManager
-  ) {}
-
-  async getStructureAsync(): Promise<string> {
-    const struct = this.structProvider.struct()
-    return this.getStructureFromStructAsync(struct)
-  }
+export class GraphFormatter implements StructFormatter {
+  constructor(private readonly graphManager: GraphManager) {}
 
   getStructureFromStructAsync(struct: Struct): Promise<string> {
     const graph = this.graphManager.toGraph(struct)

packages/ketcher-core/src/format/MolfileV2000Formatter.ts

@@ -1,18 +1,12 @@
 import { MolfileManager, MolfileParseOptions, Struct } from '../chem'
-import { StructFormatter, StructProvider } from './structFormatter.types'
+import { StructFormatter } from './structFormatter.types'
 
-export class MolfileV2000Formatter implements StructFormatter<string> {
+export class MolfileV2000Formatter implements StructFormatter {
   constructor(
-    private readonly structProvider: StructProvider,
     private readonly molfileManager: MolfileManager,
     private readonly options?: MolfileParseOptions
   ) {}
 
-  getStructureAsync(): Promise<string> {
-    const struct = this.structProvider.struct()
-    return this.getStructureFromStructAsync(struct)
-  }
-
   async getStructureFromStructAsync(struct: Struct): Promise<string> {
     const stringifiedMolfile = this.molfileManager.stringify(struct)
     return stringifiedMolfile

packages/ketcher-core/src/format/RxnFormatter.ts

@@ -1,18 +1,12 @@
 import { MolfileManager, MolfileParseOptions, Struct } from '../chem'
-import { StructFormatter, StructProvider } from './structFormatter.types'
+import { StructFormatter } from './structFormatter.types'
 
-export class RxnFormatter implements StructFormatter<string> {
+export class RxnFormatter implements StructFormatter {
   constructor(
-    private readonly structProvider: StructProvider,
     private readonly molfileManager: MolfileManager,
     private readonly options?: MolfileParseOptions
   ) {}
 
-  getStructureAsync(): Promise<string> {
-    const struct = this.structProvider.struct()
-    return this.getStructureFromStructAsync(struct)
-  }
-
   getStructureFromStructAsync(struct: Struct): Promise<string> {
     const stringifiedMolfile = this.molfileManager.stringify(struct)
     return Promise.resolve(stringifiedMolfile)

packages/ketcher-core/src/format/ServerFormatter.ts

@@ -1,6 +1,5 @@
 import { MolfileManager, Struct } from '../chem'
 import { getPropertiesByFormat } from './formatProperties'
-import { StructProvider } from './structFormatter.types'
 import {
   ConvertData,
   ConvertResult,
@@ -11,20 +10,14 @@ import {
 } from '../infrastructure/services'
 import { StructFormatter, SupportedFormat } from './structFormatter.types'
 
-export class ServerFormatter implements StructFormatter<string> {
+export class ServerFormatter implements StructFormatter {
   constructor(
-    private readonly structProvider: StructProvider,
     private readonly structService: StructService,
     private readonly molfileManager: MolfileManager,
     private readonly format: SupportedFormat,
     private readonly options?: StructServiceOptions
   ) {}
 
-  async getStructureAsync(): Promise<string> {
-    const struct = this.structProvider.struct()
-    return this.getStructureFromStructAsync(struct)
-  }
-
   async getStructureFromStructAsync(struct: Struct): Promise<string> {
     const infoResult = await this.structService.info()
     if (!infoResult.isAvailable) {

packages/ketcher-core/src/format/SmilesFormatter.ts

@@ -1,15 +1,10 @@
 import { MolfileManager, SmilesManager, Struct } from '../chem'
 import { StructService, StructServiceOptions } from '../infrastructure/services'
 import { ServerFormatter } from './ServerFormatter'
-import {
-  StructFormatter,
-  StructProvider,
-  SupportedFormat
-} from './structFormatter.types'
+import { StructFormatter, SupportedFormat } from './structFormatter.types'
 
-export class SmilesFormatter implements StructFormatter<string> {
+export class SmilesFormatter implements StructFormatter {
   constructor(
-    private readonly structProvider: StructProvider,
     private readonly smilesManager: SmilesManager,
 
     // only for ServerFormatter
@@ -20,19 +15,13 @@ export class SmilesFormatter implements StructFormatter<string> {
     private readonly options?: StructServiceOptions
   ) {}
 
-  getStructureAsync(): Promise<string> {
-    const struct = this.structProvider.struct()
-    return this.getStructureFromStructAsync(struct)
-  }
-
   getStructureFromStructAsync(struct: Struct): Promise<string> {
     const stringifiedMolfile = this.smilesManager.stringify(struct)
     return Promise.resolve(stringifiedMolfile)
   }
 
   getStructureFromStringAsync(stringifiedStruct: string): Promise<Struct> {
     const serverFormatter = new ServerFormatter(
-      this.structProvider,
       this.structService,
       this.molfileManager,
       this.format,

packages/ketcher-core/src/format/structFormatter.types.ts

@@ -1,16 +1,11 @@
 import { MolfileParseOptions, Struct } from '../chem'
 import { StructServiceOptions } from '../infrastructure/services'
 
-export interface StructFormatter<TFormat = any> {
-  getStructureAsync: () => Promise<TFormat>
-  getStructureFromStructAsync: (struct: Struct) => Promise<TFormat>
+export interface StructFormatter {
+  getStructureFromStructAsync: (struct: Struct) => Promise<string>
   getStructureFromStringAsync: (stringifiedStruct: string) => Promise<Struct>
 }
 
-export interface StructProvider {
-  struct: () => Struct
-}
-
 export type SupportedFormat =
   | 'rxn'
   | 'rxnV3000'

packages/ketcher-react/src/script/builders/ketcher/KetcherBuilder.ts

@@ -114,7 +114,6 @@ class KetcherBuilder {
     this.editor = editor
     this.ui = tempRef.ui
     this.formatterFactory = new FormatterFactory(
-      editor,
       structService,
       graphManager,
       molfileManager,

packages/ketcher-react/src/script/ketcher.ts

@@ -15,13 +15,12 @@
  ***************************************************************************/
 import {
   FormatterFactory,
-  Graph,
   StructService,
-  SupportedFormat
+  SupportedFormat,
+  Struct
 } from 'ketcher-core'
 import { isEqual } from 'lodash/fp'
 import molfile, { MolfileFormat } from './chem/molfile'
-import Struct from './chem/struct'
 import Editor from './editor'
 import Render from './render'
 
@@ -30,6 +29,15 @@ interface UI {
   loadStruct: (struct: Struct) => any
 }
 
+function getStructureAsync(
+  structureFormat: SupportedFormat = 'rxn',
+  formatterFactory: FormatterFactory,
+  struct: Struct
+): Promise<string> {
+  const formatter = formatterFactory.create(structureFormat)
+  return formatter.getStructureFromStructAsync(struct)
+}
+
 class Ketcher {
   private origin = null
 
@@ -40,28 +48,55 @@ class Ketcher {
     private readonly formatterFactory: FormatterFactory
   ) {}
 
-  getStructureAsync(structureFormat: SupportedFormat = 'rxn'): Promise<string> {
-    const service = this.formatterFactory.create(structureFormat)
-    return service.getStructureAsync()
-  }
-
   getSmilesAsync(isExtended: boolean = false): Promise<string> {
     const format: SupportedFormat = isExtended ? 'smilesExt' : 'smiles'
-
-    const service = this.formatterFactory.create(format)
-    return service.getStructureAsync()
+    return getStructureAsync(
+      format,
+      this.formatterFactory,
+      this.editor.struct()
+    )
   }
 
   getMolfileAsync(molfileFormat: MolfileFormat = 'v2000'): Promise<string> {
+    if (this.containsReaction()) {
+      throw Error(
+        'The structure cannot be saved as *.MOL due to reaction arrrows.'
+      )
+    }
     const format: SupportedFormat =
       molfileFormat === 'v3000' ? 'molV3000' : 'mol'
-    const service = this.formatterFactory.create(format)
-    return service.getStructureAsync()
+    return getStructureAsync(
+      format,
+      this.formatterFactory,
+      this.editor.struct()
+    )
   }
 
-  async getGraphAsync(): Promise<Graph> {
-    const service = this.formatterFactory.create('graph')
-    return service.getStructureAsync()
+  getGraphAsync(): Promise<string> {
+    return getStructureAsync(
+      'graph',
+      this.formatterFactory,
+      this.editor.struct()
+    )
+  }
+
+  containsReaction(): boolean {
+    return this.editor.struct().hasRxnArrow()
+  }
+
+  getRxnAsync(molfileFormat: MolfileFormat = 'v2000'): Promise<string> {
+    if (!this.containsReaction()) {
+      throw Error(
+        'The structure cannot be saved as *.RXN: there is no reaction arrows.'
+      )
+    }
+    const format: SupportedFormat =
+      molfileFormat === 'v3000' ? 'rxnV3000' : 'rxn'
+    return getStructureAsync(
+      format,
+      this.formatterFactory,
+      this.editor.struct()
+    )
   }
 
   setMolecule(molString: string): void {