#920 Support CDXML (#931)

* Add new format support * Update standalone library * Add options to formats * Remove rescale from options, set rescale forever Co-authored-by: Kirill Kapytov <Kirill_Kapytov@epam.com>
epam · Nov 12, 2021 · 981fdfc · 981fdfc
1 parent 2c140dc
commit 981fdfc
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Showing 9 changed files with 1,344 additions and 1,239 deletions.
diff --git a/packages/ketcher-core/src/application/formatters/FormatterFactory.ts b/packages/ketcher-core/src/application/formatters/FormatterFactory.ts
@@ -89,6 +89,7 @@ export class FormatterFactory {
       case 'rxnV3000':
       case 'smilesExt':
       case 'smarts':
+      case 'cdxml':
       default:
         formatter = new ServerFormatter(
           this.structService,

diff --git a/packages/ketcher-core/src/application/formatters/formatProperties.ts b/packages/ketcher-core/src/application/formatters/formatProperties.ts
@@ -64,7 +64,13 @@ const formatProperties: FormatPropertiesMap = {
   ),
   graph: new SupportedFormatProperties('Graph Format', ChemicalMimeType.KET, [
     '.ket'
-  ])
+  ]),
+  cdxml: new SupportedFormatProperties(
+    'CDXML',
+    ChemicalMimeType.CDXML,
+    ['.cdxml'],
+    true
+  )
 }
 
 function getPropertiesByFormat(format: SupportedFormat) {

diff --git a/packages/ketcher-core/src/application/formatters/identifyStructFormat.ts b/packages/ketcher-core/src/application/formatters/identifyStructFormat.ts
@@ -43,6 +43,9 @@ export function identifyStructFormat(
     return 'smiles'
   }
 
+  if (sanitizedString.indexOf('<CDXML') !== -1) {
+    return 'cdxml'
+  }
   // Molfile by default as Indigo does
   return 'mol'
 }
diff --git a/packages/ketcher-core/src/application/formatters/structFormatter.types.ts b/packages/ketcher-core/src/application/formatters/structFormatter.types.ts
@@ -19,6 +19,7 @@ export type SupportedFormat =
   | 'inChIAuxInfo'
   | 'cml'
   | 'graph'
+  | 'cdxml'
 
 export type FormatterFactoryOptions = Partial<
   MolSerializerOptions & StructServiceOptions

diff --git a/packages/ketcher-core/src/domain/services/struct/structService.types.ts b/packages/ketcher-core/src/domain/services/struct/structService.types.ts
@@ -21,6 +21,7 @@ export enum ChemicalMimeType {
   DaylightSmarts = 'chemical/x-daylight-smarts',
   InChI = 'chemical/x-inchi',
   InChIAuxInfo = 'chemical/x-inchi-aux',
+  CDXML = 'chemical/x-cdxml',
   CML = 'chemical/x-cml',
   KET = 'application/json'
 }

diff --git a/packages/ketcher-react/src/script/ui/state/shared.js b/packages/ketcher-react/src/script/ui/state/shared.js
@@ -57,7 +57,7 @@ export function load(struct, options) {
 
     return parseStruct(struct, server, options).then(
       struct => {
-        const { rescale, fragment } = options
+        const { fragment } = options
 
         if (struct.sgroups.some(sGroup => !supportedSGroupTypes[sGroup.type])) {
           const isConfirmed = window.confirm(
@@ -73,9 +73,9 @@ export function load(struct, options) {
           )
         }
 
-        if (rescale && editor.struct().atoms.size) {
-          struct.rescale() // TODO: move out parsing?
+        struct.rescale() // TODO: move out parsing?
 
+        if (editor.struct().atoms.size) {
           //NB: reset id
           const oldStruct = editor.struct().clone()