#3431 - Warnings appear while saving any structure as Daylight SMARTS

epam · Oct 12, 2023 · 29f8612 · 29f8612
1 parent 54a4b66
commit 29f8612
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Showing 2 changed files with 34 additions and 4 deletions.
diff --git a/packages/ketcher-react/src/script/ui/data/convert/structConverter.ts b/packages/ketcher-react/src/script/ui/data/convert/structConverter.ts
@@ -15,6 +15,8 @@
  ***************************************************************************/
 
 import {
+  Atom,
+  Bond,
   RxnArrowMode,
   StereoFlag,
   Struct,
@@ -32,10 +34,29 @@ export function couldBeSaved(
   const rxnArrowsSize = struct.rxnArrows.size;
   const hasRxnArrow = struct.hasRxnArrow();
 
-  if (format === 'smiles' || format === 'smarts') {
-    warnings.push(
-      `Structure contains query properties of atoms and bonds that are not supported in the ${format?.toUpperCase()}. Query properties will not be reflected in the file saved.`,
+  if (format === 'smarts') {
+    const arrayOfAtoms: Array<Atom> = Array.from(struct.atoms.values());
+    const arrayOfBonds: Array<Bond> = Array.from(struct.bonds.values());
+    console.log(arrayOfAtoms);
+
+    const hasAtomUnsupportedProperties = arrayOfAtoms.some(
+      (atom) =>
+        atom.radical ||
+        atom.unsaturatedAtom ||
+        atom.exactChangeFlag ||
+        atom.invRet,
+    );
+    const hasBondUnsupportedProperties = arrayOfBonds.some(
+      (bond) =>
+        bond.reactingCenterStatus ||
+        bond.type === Bond.PATTERN.TYPE.DATIVE ||
+        bond.type === Bond.PATTERN.TYPE.HYDROGEN,
     );
+    if (hasBondUnsupportedProperties || hasAtomUnsupportedProperties) {
+      warnings.push(
+        `Structure contains query properties of atoms and bonds that are not supported in the SMARTS. Query properties will not be reflected in the file saved.`,
+      );
+    }
   }
 
   if (format === 'smiles') {

diff --git a/packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.jsx b/packages/ketcher-react/src/script/ui/views/modal/components/document/Save/Save.jsx
@@ -231,7 +231,16 @@ class SaveDialog extends Component {
     }
 
     if (moleculeErrors) {
-      warnings.push(...Object.values(moleculeErrors));
+      const filteredMoleculeErrors = Object.values(moleculeErrors).filter(
+        (error) => {
+          if (format === 'smarts' || format === 'ket') {
+            return !error.includes('Structure contains query features');
+          } else {
+            return true;
+          }
+        },
+      );
+      warnings.push(...Object.values(filteredMoleculeErrors));
     }
     return warnings;
   };