nmr-processing 9.3.1 → 9.3.3

package/src/prediction/utils/predict2D.ts

@@ -1,16 +1,17 @@
 import { v4 as generateID } from '@lukeed/uuid';
 import { agnes, Cluster } from 'ml-hclust';
 import { Matrix } from 'ml-matrix';
-import { Molecule } from 'openchemlib/full';
 import {
   getGroupedDiastereotopicAtomIDs,
   getPathsInfo,
+  groupDiastereotopicAtomIDs,
 } from 'openchemlib-utils';
 import type {
   AtomInfo,
   GroupDiastereotopicAtomIDs,
   PathInfo,
 } from 'openchemlib-utils';
+import { Molecule } from 'openchemlib/full';
 
 import { setIDs } from '../../peaks/util/setIDs';
 import type { NMRSignal1D } from '../../signals/NMRSignal1D';
@@ -86,6 +87,10 @@ export interface Predict2DOptions {
    * @default false
    */
   includeDiagonal?: boolean;
+  /**
+   * diastereotopic atom ids of the molecule.
+   */
+  diaIDs?: string[];
 }
 
 export interface PredictOptions {
@@ -125,9 +130,12 @@ export async function predict2D(
 ) {
   checkFromTo(options);
 
+  molecule.addImplicitHydrogens();
+
   let {
     from,
     to,
+    diaIDs,
     minLength = 0,
     maxLength,
     predictOptions = {},
@@ -137,10 +145,6 @@ export async function predict2D(
     includeDiagonal = false,
   } = options;
 
-  molecule.addImplicitHydrogens();
-
-  let diaIDs = getGroupedDiastereotopicAtomIDs(molecule);
-
   const pathsInfo = getPathsInfo(molecule, {
     fromLabel: from,
     toLabel: to,
@@ -148,8 +152,12 @@ export async function predict2D(
     maxLength,
   });
 
+  const groupedDiaIDS = diaIDs
+    ? groupDiastereotopicAtomIDs(diaIDs, molecule)
+    : getGroupedDiastereotopicAtomIDs(molecule);
+
   let diaIDswithAtomInfo: GroupDiastereotopicAtomIDsWithAtomInfo[] = [];
-  for (let diaID of diaIDs) {
+  for (let diaID of groupedDiaIDS) {
     diaIDswithAtomInfo.push({
       ...diaID,
       pathInfo: JSON.parse(

package/src/ranges/rangesToACS.ts

@@ -149,18 +149,26 @@ function pushDelta(range: NMRRange, acsRanges: string[], options: any) {
         options.nbDecimalDelta,
       )}-${Math.max(...fromTo).toFixed(options.nbDecimalDelta)}`;
       strings += ` (${getIntegral(range, options)}`;
-      for (let signal of signals) {
-        parenthesis = [];
-        if (signal.delta !== undefined) {
-          strings = appendSeparator(strings);
-          strings += signal.delta.toFixed(options.nbDecimalDelta);
+
+      if (
+        signals.some(
+          (signal) =>
+            signal.multiplicity || (signal.js && signal.js.length > 0),
+        )
+      ) {
+        for (let signal of signals) {
+          parenthesis = [];
+          if (signal.delta !== undefined) {
+            strings = appendSeparator(strings);
+            strings += signal.delta.toFixed(options.nbDecimalDelta);
+          }
+          const range: NMRRange = {
+            from: Number.MIN_SAFE_INTEGER,
+            to: Number.MAX_SAFE_INTEGER,
+          };
+          switchFormat(range, signal, parenthesis, options);
+          if (parenthesis.length > 0) strings += ` (${parenthesis.join(', ')})`;
         }
-        const range: NMRRange = {
-          from: Number.MIN_SAFE_INTEGER,
-          to: Number.MAX_SAFE_INTEGER,
-        };
-        switchFormat(range, signal, parenthesis, options);
-        if (parenthesis.length > 0) strings += ` (${parenthesis.join(', ')})`;
       }
       strings += ')';
     } else {

package/src/signal/signalMultiplicityPattern.ts

@@ -12,7 +12,7 @@ export function signalMultiplicityPattern(signal: NMRSignal1D) {
       pattern += coupling.multiplicity;
     }
   } else if (signal.delta) {
-    pattern = 's';
+    pattern = '';
   } else {
     pattern = 'm';
   }