nmr-processing 9.3.8 → 9.4.1-pre.1683777881

package/src/prediction/predictProton.ts

@@ -1,12 +1,12 @@
 import { v4 as generateID } from '@lukeed/uuid';
 import fetch from 'cross-fetch';
 import FormData from 'form-data';
+import type { Molecule } from 'openchemlib/full';
 import {
   addDiastereotopicMissingChirality,
   getConnectivityMatrix,
   getDiastereotopicAtomIDs,
 } from 'openchemlib-utils';
-import type { Molecule } from 'openchemlib/full';
 
 import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import { signalsJoin } from '../signals/signalsJoin';

package/src/prediction/utils/fetchPrediction.ts

@@ -20,7 +20,12 @@ export async function fetchPrediction(
     body: JSON.stringify({ molfile: molecule.toMolfile() }),
     method: 'POST',
   });
+
+  if (response.status >= 400) {
+    throw new Error(response.statusText);
+  }
   const prediction = (await response.json()).data;
+
   prediction.molecule = molecule
     .getOCL()
     .Molecule.fromMolfile(prediction.molfile);

package/src/prediction/utils/getFilteredIDiaIDs.ts

@@ -1,10 +1,10 @@
+import type { Molecule } from 'openchemlib/full';
 import {
   getHoseCodesFromDiastereotopicID,
   addDiastereotopicMissingChirality,
   groupDiastereotopicAtomIDs,
 } from 'openchemlib-utils';
 import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
-import type { Molecule } from 'openchemlib/full';
 
 export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
   hose: string[];

package/src/prediction/utils/predict2D.ts

@@ -1,6 +1,7 @@
 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,
@@ -11,7 +12,6 @@ import type {
   GroupDiastereotopicAtomIDs,
   PathInfo,
 } from 'openchemlib-utils';
-import { Molecule } from 'openchemlib/full';
 
 import { setIDs } from '../../peaks/util/setIDs';
 import type { NMRSignal1D } from '../../signals/NMRSignal1D';

package/src/ranges/rangesToXY.ts

@@ -37,8 +37,7 @@ export interface RangeToXYOptions {
    */
   nbPoints: number;
   /**
-   * options of signals.
-   * @default { kind: 'gaussian' }
+   * options of signals.  default { kind: 'gaussian' }
    */
   shape: Shape1D;
 }
@@ -59,7 +58,10 @@ const defaultFromTo = (nucleus = '') => {
   }
 };
 
-export function rangesToXY(ranges: NMRRange[], options: any = {}) {
+export function rangesToXY(
+  ranges: NMRRange[],
+  options: any = {},
+): { x: DoubleArray; y: Float64Array } {
   checkForSignals(ranges);
   let {
     frequency = 400,

package/src/signals/addDummySignals.ts

@@ -20,7 +20,6 @@ export function addDummySignals(signals: NMRSignal1D[]) {
     } = signal;
     let { newCouplings, tempSignals } = checkCouplings(
       jCouplings,
-      newSignals,
       signalAssignment,
       nextAtomToAssign + signals.length,
     );
@@ -36,7 +35,6 @@ export function addDummySignals(signals: NMRSignal1D[]) {
 
 function checkCouplings(
   jCouplings: Jcoupling[],
-  signals: NMRSignal1D[],
   signalAssignment: number[],
   nextAtomToAssign: number,
 ) {
@@ -58,6 +56,7 @@ function checkCouplings(
               formatSignal(coupling, [nextAtomToAssign], signalAssignment),
             );
           }
+          newCouplings.push(...tempCouplings);
         } else {
           newCouplings.push(jCoupling);
         }

package/src/utilities/splitPatterns.ts

@@ -1,8 +1,17 @@
+import { MultiplicityPatterns } from "../constants/MultiplicityPatterns";
+
+let possiblePatterns: string[] = [];
+for (const { label, value, names } of MultiplicityPatterns) {
+  possiblePatterns.push(label, value, ...names);
+}
+possiblePatterns = possiblePatterns.sort((a, b) => b.length - a.length);
+
 export function splitPatterns(multiplet: string) {
   if (/^\s*$/.exec(multiplet)) return [];
+  const regexp = new RegExp(possiblePatterns.join('|'), 'g');
   let result = multiplet.match(
-    / *(quint|hex|sept|hept|oct|nona|non|s|d|t|q|h|o|n) */g,
+    regexp
   );
   if (result) return result.map((entry) => entry.trim());
   return [multiplet];
-}
+}