Chore: workound for issue #6

docker/src/calculate/calculateMoleculeInfo.ts

@@ -18,15 +18,26 @@ export default function calculateMoleculeInfo(
   const { ignoreTautomer = false } = options;
 
   const mf = getMF(molecule).parts.sort().join('.');
-
   const mfInfo = new MF(mf).getInfo();
-  info.unsaturation = mfInfo.unsaturation;
-  info.atoms = mfInfo.atoms;
+
   info.mf = mfInfo.mf;
   info.mw = mfInfo.mass;
   info.em = mfInfo.monoisotopicMass;
   info.charge = mfInfo.charge;
-
+  // This is a workaround for the fact that we didn't consider structures with more than 1 fragment
+  if (mfInfo.parts?.length > 0) {
+    let atoms = [];
+    let unsaturation = [];
+    for (let part of mfInfo.parts) {
+      atoms.push(part.atoms);
+      unsaturation.push(part.unsaturation);
+    }
+    info.atoms = JSON.stringify(atoms);
+    info.unsaturation = Math.max(...unsaturation);
+  } else {
+    info.atoms = mfInfo.atoms;
+    info.unsaturation = mfInfo.unsaturation;
+  }
   info.idCode = molecule.getIDCode();
   info.noStereoID = getNoStereoIDCode(molecule);