fix: split groupedDiastereotopicAtomIDs (#42)

new function groupDiastereotopicAtomIDs exposed 

* fix: split groupedDiasterotopicAtomIDs

* chore: update dependencies

src/diastereotopic/getGroupedDiastereotopicAtomIDs.js

@@ -1,4 +1,5 @@
 import { getDiastereotopicAtomIDs } from './getDiastereotopicAtomIDs';
+import { groupDiastereotopicAtomIDs } from './groupDiastereotopicAtomIDs';
 /**
  * This function groups the diasterotopic atomIds of the molecule based on equivalence of atoms. The output object contains
  * a set of chemically equivalent atoms(element.atoms) and the groups of magnetically equivalent atoms (element.magneticGroups)
@@ -9,24 +10,6 @@ import { getDiastereotopicAtomIDs } from './getDiastereotopicAtomIDs';
  */
 
 export function getGroupedDiastereotopicAtomIDs(molecule, options = {}) {
-  const { atomLabel } = options;
-  let diaIDs = getDiastereotopicAtomIDs(molecule, options);
-  let diaIDsObject = {};
-  for (let i = 0; i < diaIDs.length; i++) {
-    if (!atomLabel || molecule.getAtomLabel(i) === atomLabel) {
-      let diaID = diaIDs[i];
-      if (!diaIDsObject[diaID]) {
-        diaIDsObject[diaID] = {
-          counter: 0,
-          atoms: [],
-          oclID: diaID,
-          atomLabel: molecule.getAtomLabel(i),
-        };
-      }
-      diaIDsObject[diaID].counter++;
-      diaIDsObject[diaID].atoms.push(i);
-    }
-  }
-
-  return Object.values(diaIDsObject);
+  let diaIDs = getDiastereotopicAtomIDs(molecule);
+  return groupDiastereotopicAtomIDs(diaIDs, molecule, options);
 }

src/diastereotopic/groupDiastereotopicAtomIDs.js

@@ -0,0 +1,21 @@
+export function groupDiastereotopicAtomIDs(diaIDs, molecule, options) {
+  const { atomLabel } = options;
+  const diaIDsObject = {};
+  for (let i = 0; i < diaIDs.length; i++) {
+    if (!atomLabel || molecule.getAtomLabel(i) === atomLabel) {
+      let diaID = diaIDs[i];
+      if (!diaIDsObject[diaID]) {
+        diaIDsObject[diaID] = {
+          counter: 0,
+          atoms: [],
+          oclID: diaID,
+          atomLabel: molecule.getAtomLabel(i),
+        };
+      }
+      diaIDsObject[diaID].counter++;
+      diaIDsObject[diaID].atoms.push(i);
+    }
+  }
+
+  return Object.keys(diaIDsObject).map((key) => diaIDsObject[key]);
+}

src/index.js

@@ -4,6 +4,7 @@ export * from './diastereotopic/getDiastereotopicAtomIDsAndH';
 export * from './diastereotopic/toDiastereotopicSVG';
 export * from './diastereotopic/getGroupedDiastereotopicAtomIDs';
 export * from './diastereotopic/getDiastereotopicAtomIDsFromMolfile';
+export * from './diastereotopic/groupDiastereotopicAtomIDs';
 
 export * from './hose/getHoseCodesAndDiastereotopicIDs';
 export * from './hose/getHoseCodesForAtom';