nmr-processing 9.3.0 → 9.3.1-pre.1669649322

package/lib/apodization/shapes/WindowFunctions.d.ts

@@ -8,5 +8,5 @@ interface LorentToGauss {
     kind: 'lorentzToGauss';
     options: LorentzToGaussOptions;
 }
-export declare type WindowFunctions = Exponential | LorentToGauss;
+export type WindowFunctions = Exponential | LorentToGauss;
 export {};

package/lib/assignment/get13CAssignments.d.ts

@@ -1,4 +1,4 @@
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import { NMRRange } from '..';
 import { PredictCarbonOptions } from '../prediction/predictCarbon';
 import { RestrictionByCS1D } from './utils/buildAssignments';

package/lib/assignment/get1HAssignments.d.ts

@@ -1,11 +1,11 @@
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import { NMRRange } from '..';
 import { PredictProtonOptions } from '../prediction/predictProton';
 import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import { MakeMandatory } from '../utilities/MakeMandatory';
 import { RestrictionByCS1D } from './utils/buildAssignments';
-export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
-export declare type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;
+export type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
+export type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;
 export interface Get1HAssignmentsOptions {
     restrictionByCS?: Partial<RestrictionByCS1D>;
     /**

package/lib/assignment/getAssignments.d.ts

@@ -1,4 +1,4 @@
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import { NMRSignal1D } from '..';
 import type { PredictCarbonOptions } from '../prediction/predictCarbon';
 import type { PredictProtonOptions } from '../prediction/predictProton';
@@ -19,7 +19,7 @@ export interface SpectraData2D {
      */
     info: any;
 }
-export declare type SpectraData = SpectraData1D | SpectraData2D;
+export type SpectraData = SpectraData1D | SpectraData2D;
 export interface GetAutoAssignmentInput {
     spectra: SpectraData[];
     /**

package/lib/assignment/nmrAssigment.d.ts

@@ -1,8 +1,8 @@
 import type { NMRRange, NMRSignal1D, NMRSignal2D, NMRZone } from '..';
 import { MakeMandatory } from '../utilities/MakeMandatory';
 import type { SpectraData1D, SpectraData2D } from './getAssignments';
-export declare type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
-export declare type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
+export type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
+export type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
 export interface NMRZoneWithIds extends Omit<NMRZone, 'signals' | 'id'> {
     id: string;
     signals: Array<NMRSignal2DWithId>;
@@ -17,4 +17,4 @@ export interface SpectraData1DWithIds extends Omit<SpectraData1D, 'ranges'> {
 export interface SpectraData2DWithIds extends Omit<SpectraData2D, 'zones'> {
     zones: NMRZoneWithIds[];
 }
-export declare type SpectraDataWithIds = SpectraData1DWithIds | SpectraData2DWithIds;
+export type SpectraDataWithIds = SpectraData1DWithIds | SpectraData2DWithIds;

package/lib/assignment/utils/createMapPossibleAssignments.d.ts

@@ -1,7 +1,7 @@
 import { MakeMandatory } from '../../utilities/MakeMandatory';
 import type { Targets } from '../get1HAssignments';
 import type { RestrictionByCS1D, Predictions1Dassignments } from './buildAssignments';
-declare type RestrictionByCSMandatory = MakeMandatory<RestrictionByCS1D, 'chemicalShiftRestriction' | 'tolerance' | 'useChemicalShiftScore'>;
+type RestrictionByCSMandatory = MakeMandatory<RestrictionByCS1D, 'chemicalShiftRestriction' | 'tolerance' | 'useChemicalShiftScore'>;
 interface CreateMapPossibleAssignments {
     predictions: Predictions1Dassignments;
     restrictionByCS: RestrictionByCSMandatory;

package/lib/assignment/utils/getAssignment/buildAssignments.d.ts

@@ -1,11 +1,11 @@
 import { Values } from 'nmr-correlation';
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import { NMRSignal1D, PredictCarbonOptions, PredictProtonOptions } from '../../..';
 import { MakeMandatory } from '../../../utilities/MakeMandatory';
 import { SpectraDataWithIds } from '../../nmrAssigment';
 import { TargetsByAtomType } from './getTargetsAndCorrelations';
-export declare type AtomTypes = 'H' | 'C';
-export declare type CurrentAtoms = Array<AtomTypes>;
+export type AtomTypes = 'H' | 'C';
+export type CurrentAtoms = Array<AtomTypes>;
 export interface Partial {
     [key: string]: Array<string | null>;
 }
@@ -41,7 +41,7 @@ export interface BuildAssignmentInput {
     };
     targets: TargetsByAtomType;
 }
-declare type NMRSignal1DFromPrediction = MakeMandatory<NMRSignal1D, 'nbAtoms' | 'diaIDs' | 'atoms'>;
+type NMRSignal1DFromPrediction = MakeMandatory<NMRSignal1D, 'nbAtoms' | 'diaIDs' | 'atoms'>;
 export interface Prediction extends NMRSignal1DFromPrediction {
     diaIDIndex: number;
     allHydrogens: number;

package/lib/assignment/utils/getAssignment/formatData.d.ts

@@ -9,6 +9,6 @@ interface SpectraData2DFormatted extends Omit<SpectraData2DWithIds, 'zones'> {
         values: NMRZoneWithIds[];
     };
 }
-export declare type SpectraDataFormatted = SpectraData1DFormatted | SpectraData2DFormatted;
+export type SpectraDataFormatted = SpectraData1DFormatted | SpectraData2DFormatted;
 export declare function formatData(input?: SpectraDataWithIds[]): SpectraDataFormatted[];
 export {};

package/lib/peaks/peaksFilterImpurities.d.ts

@@ -1,6 +1,6 @@
 import { impurities } from '../constants/impurities';
 import type { NMRPeak1D } from './NMRPeak1D';
-declare type Solvent = keyof typeof impurities;
+type Solvent = keyof typeof impurities;
 export interface OptionsPeaksFilterImpurities {
     /**
      * Solvent name.

package/lib/peaks/peaksToRanges.d.ts

@@ -55,7 +55,7 @@ export interface OptionsDetectSignals {
     frequency?: number;
     nucleus?: string;
 }
-declare type NMRPeak1DIntern = Omit<NMRPeak1D, 'fwhm' | 'shape'>;
+type NMRPeak1DIntern = Omit<NMRPeak1D, 'fwhm' | 'shape'>;
 /**
  * This function clustering peaks and calculate the integration value for each range from the peak list returned from extractPeaks function.
  */

package/lib/peaks/peaksToRanges.js

@@ -114,17 +114,7 @@ function peaksToRanges(data, peakList, options = {}) {
             }
         }
         // it was a updateIntegrals function.
-        let sumIntegral = 0;
-        let sumObserved = 0;
-        for (const signal of signals) {
-            sumObserved += Math.abs(Math.round(signal.integralData.value));
-        }
-        if (sumObserved !== integrationSum) {
-            sumIntegral = integrationSum / sumObserved;
-            for (const signal of signals) {
-                signal.integralData.value *= sumIntegral;
-            }
-        }
+        updateIntegration(signals, integrationSum);
     }
     signals.sort((a, b) => {
         return b.delta - a.delta;
@@ -149,7 +139,6 @@ function peaksToRanges(data, peakList, options = {}) {
             delta: signal.delta,
             kind: signal.kind || 'signal',
             multiplicity: signal.multiplicity,
-            integration: signal.integralData.value,
         };
         if (keepPeaks) {
             signalResult.peaks = signal.peaks.map((peak) => {
@@ -192,7 +181,6 @@ function detectSignals(data, peakList, options = {}) {
     let peaks;
     let signals = [];
     let prevPeak = { x: Number.MIN_SAFE_INTEGER };
-    let spectrumIntegral = 0;
     frequencyCluster /= frequency;
     for (const peak of peakList) {
         if (Math.abs(peak.x - prevPeak.x) > frequencyCluster) {
@@ -238,14 +226,9 @@ function detectSignals(data, peakList, options = {}) {
         else {
             integration.value = integralPeaks;
         }
-        spectrumIntegral += integration.value;
     }
     if (integrationSum > 0) {
-        let integralFactor = integrationSum / spectrumIntegral;
-        for (let signal of signals) {
-            let integration = signal.integralData;
-            integration.value *= integralFactor;
-        }
+        updateIntegration(signals, integrationSum);
     }
     return signals;
 }
@@ -257,4 +240,22 @@ exports.detectSignals = detectSignals;
 function computeArea(peak, frequency) {
     return Math.abs(((peak.intensity * peak.width) / frequency) * 1.57); // todo add an option with this value: 1.772453851
 }
+/**
+ * update the integration Values
+ * @param signals
+ * @param integrationSum
+ */
+function updateIntegration(signals, integrationSum) {
+    let sumIntegral = 0;
+    let sumObserved = 0;
+    for (const signal of signals) {
+        sumObserved += Math.abs(Math.round(signal.integralData.value));
+    }
+    if (sumObserved !== integrationSum) {
+        sumIntegral = integrationSum / sumObserved;
+        for (const signal of signals) {
+            signal.integralData.value *= sumIntegral;
+        }
+    }
+}
 //# sourceMappingURL=peaksToRanges.js.map

package/lib/peaks/peaksToRanges.js.map

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package/lib/peaks/util/convertWidth.d.ts

@@ -1,6 +1,6 @@
 import { MakeMandatory } from '../../utilities/MakeMandatory';
 import { NMRPeak1D } from '../NMRPeak1D';
-export declare type NMRPeak1DWithShape = MakeMandatory<NMRPeak1D, 'shape'>;
+export type NMRPeak1DWithShape = MakeMandatory<NMRPeak1D, 'shape'>;
 export interface ConvertWidthOptions<T> {
     convertTo: string & {
         _kind?: 'hz' | 'ppm';

package/lib/peaks/util/convertWidthToHz.d.ts

@@ -1,4 +1,4 @@
 import { NMRPeak1D } from '../NMRPeak1D';
 import { ConvertWidthOptions } from './convertWidth';
-export declare type ConvertWidthTo<T> = Omit<ConvertWidthOptions<T>, 'convertTo'>;
+export type ConvertWidthTo<T> = Omit<ConvertWidthOptions<T>, 'convertTo'>;
 export declare function convertWidthToHz<T extends NMRPeak1D>(peaks: T[], options: ConvertWidthTo<T>): T[];

package/lib/prediction/Prediction1D.d.ts

@@ -1,4 +1,4 @@
-import type { Molecule } from 'openchemlib';
+import type { Molecule } from 'openchemlib/full';
 import type { NMRSignal1D } from '../signals/NMRSignal1D';
 import type { NMRRange } from '../xy/NMRRange';
 export interface Prediction1D {

package/lib/prediction/dataStructure.d.ts

@@ -1,4 +1,4 @@
 export interface DataBaseLevelStructure {
     [key: string]: number[] | undefined;
 }
-export declare type DataBaseStructure = DataBaseLevelStructure[];
+export type DataBaseStructure = DataBaseLevelStructure[];

package/lib/prediction/predictAll.d.ts

@@ -1,4 +1,4 @@
-import type { Molecule } from 'openchemlib';
+import type { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from './Prediction1D';
 import { PredictCarbonOptions } from './predictCarbon';
 import { PredictProtonOptions } from './predictProton';

package/lib/prediction/predictAll.js

@@ -1,6 +1,7 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.predictAll = void 0;
+const openchemlib_utils_1 = require("openchemlib-utils");
 const predictCOSY_1 = require("./predictCOSY");
 const predictCarbon_1 = require("./predictCarbon");
 const predictHMBC_1 = require("./predictHMBC");
@@ -13,6 +14,8 @@ const getPredictions_1 = require("./utils/getPredictions");
  */
 async function predictAll(molecule, options = {}) {
     let { from = 'H', to = 'C', predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, predictions, joinDistance = { H: 0.05, C: 0.5 }, predictOptions = {}, } = options;
+    const diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule);
+    console.log('entra correction');
     const xPrediction = await (0, getPredictions_1.getPredictions)(from, molecule, predictOptions, predictor, predictions);
     const yPrediction = await (0, getPredictions_1.getPredictions)(to, molecule, predictOptions, predictor, predictions);
     if (!xPrediction || !yPrediction) {
@@ -22,7 +25,7 @@ async function predictAll(molecule, options = {}) {
         H: xPrediction,
         C: yPrediction,
     };
-    const { molfile, diaIDs } = xPrediction;
+    const { molfile } = xPrediction;
     const spectra = {
         proton: predictions.H,
         carbon: predictions.C,

package/lib/prediction/predictAll.js.map

@@ -1 +1 @@
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package/lib/prediction/predictAllSpectra.d.ts

@@ -1,5 +1,5 @@
 import { FromTo, PointXY } from 'cheminfo-types';
-import type { Molecule } from 'openchemlib';
+import type { Molecule } from 'openchemlib/full';
 import { PredictAllOptions } from './predictAll';
 /**
  * This function will generate an object compatible with NMR-ium

package/lib/prediction/predictCOSY.d.ts

@@ -1,5 +1,5 @@
 /// <reference path="../../src/ml-matrix-peaks-finder.d.ts" />
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from './Prediction1D';
 import { PredictProtonOptions } from './predictProton';
 import { Predictor } from './utils/predict2D';

package/lib/prediction/predictCarbon.d.ts

@@ -1,4 +1,4 @@
-import type { Molecule } from 'openchemlib';
+import type { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from './Prediction1D';
 import type { DataBaseStructure } from './dataStructure';
 export interface PredictCarbonOptions {
@@ -21,8 +21,12 @@ export interface PredictCarbonOptions {
      * @default 'maximum level in the database'
      */
     maxSphereSize?: number;
+    /**
+     * diastereotopic atom ids.
+     */
+    diaIDs?: string[];
 }
-export declare type PredictCarbon = typeof predictCarbon;
+export type PredictCarbon = typeof predictCarbon;
 /**
  * Make a query to a hose code based database to predict carbon chemical shift
  * @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.

package/lib/prediction/predictCarbon.js

@@ -9,9 +9,9 @@ const cross_fetch_1 = __importDefault(require("cross-fetch"));
 const setIDs_1 = require("../peaks/util/setIDs");
 const signalsToRanges_1 = require("../signals/signalsToRanges");
 const fetchPrediction_1 = require("./utils/fetchPrediction");
-const flatGroupedDiaIDs_1 = require("./utils/flatGroupedDiaIDs");
 const getFilteredIDiaIDs_1 = require("./utils/getFilteredIDiaIDs");
 const queryByHOSE_1 = require("./utils/queryByHOSE");
+const openchemlib_utils_1 = require("openchemlib-utils");
 const cache = {};
 async function loadDB(url = 'https://www.lactame.com/lib/nmr-processing-data/20210711/carbon.js') {
     if (cache[url]) {
@@ -35,7 +35,7 @@ function checkFromPrediction(signal) {
  * @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
  */
 async function predictCarbon(molecule, options = {}) {
-    let { url, database, webserviceURL } = options;
+    let { url, database, webserviceURL, diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule), } = options;
     if (webserviceURL) {
         return (0, fetchPrediction_1.fetchPrediction)(molecule, { webserviceURL });
     }
@@ -48,8 +48,9 @@ async function predictCarbon(molecule, options = {}) {
     let { maxSphereSize = maxLevel } = options;
     if (maxSphereSize > maxLevel)
         maxSphereSize = maxLevel;
-    const { groupedDiaIDs, carbonDiaIDs, molfile } = (0, getFilteredIDiaIDs_1.getFilteredIDiaIDs)(molecule, {
+    const { carbonDiaIDs, molfile } = (0, getFilteredIDiaIDs_1.getFilteredIDiaIDs)(molecule, {
         maxSphereSize,
+        diaIDs,
     });
     let predictions = (0, queryByHOSE_1.queryByHose)(carbonDiaIDs, database, {
         maxSphereSize,
@@ -59,7 +60,7 @@ async function predictCarbon(molecule, options = {}) {
     return {
         molfile,
         nucleus: '13C',
-        diaIDs: (0, flatGroupedDiaIDs_1.flatGroupedDiaIDs)(groupedDiaIDs),
+        diaIDs,
         joinedSignals,
         signals,
         ranges: (0, signalsToRanges_1.signalsToRanges)(joinedSignals),

package/lib/prediction/predictCarbon.js.map

@@ -1 +1 @@
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package/lib/prediction/predictHMBC.d.ts

@@ -1,5 +1,5 @@
 /// <reference path="../../src/ml-matrix-peaks-finder.d.ts" />
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from './Prediction1D';
 import type { PredictCarbonOptions } from './predictCarbon';
 import type { PredictProtonOptions } from './predictProton';

package/lib/prediction/predictHSQC.d.ts

@@ -1,5 +1,5 @@
 /// <reference path="../../src/ml-matrix-peaks-finder.d.ts" />
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from './Prediction1D';
 import { PredictCarbonOptions } from './predictCarbon';
 import { PredictProtonOptions } from './predictProton';

package/lib/prediction/predictProton.d.ts

@@ -1,4 +1,4 @@
-import type { Molecule } from 'openchemlib';
+import type { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from './Prediction1D';
 /**
  * Makes a prediction using proton.
@@ -9,6 +9,10 @@ export interface PredictProtonOptions {
      * A callback receiving a molfile and the result
      */
     cache?: (molfile: string, result?: string) => void | string | undefined;
+    /**
+     * diastereotopic atom ids.
+     */
+    diaIDs?: string[];
 }
-export declare type PredictProton = typeof predictProton;
+export type PredictProton = typeof predictProton;
 export declare function predictProton(molecule: Molecule, options?: PredictProtonOptions): Promise<Prediction1D>;

package/lib/prediction/predictProton.js

@@ -33,7 +33,7 @@ async function predictProton(molecule, options = {}) {
             cache(molfile, result);
         }
     }
-    const diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule);
+    const { diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule) } = options;
     const signals = protonParser(result, molecule, diaIDs);
     const joinedSignals = (0, signalsJoin_1.signalsJoin)(signals);
     return {

package/lib/prediction/predictProton.js.map

@@ -1 +1 @@
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package/lib/prediction/utils/fetchPrediction.d.ts

@@ -1,4 +1,4 @@
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from '../Prediction1D';
 interface FetchPredictionOptions {
     webserviceURL: string;

package/lib/prediction/utils/getFilteredIDiaIDs.d.ts

@@ -1,14 +1,13 @@
-/// <reference path="../../../src/openchemlib-utils.d.ts" />
-import type { Molecule } from 'openchemlib';
+import type { Molecule } from 'openchemlib/full';
 import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
 export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
     hose: string[];
 }
-export declare type GroupedDiaIDsWithHose = GroupDiaIDsWithHose[];
+export type GroupedDiaIDsWithHose = GroupDiaIDsWithHose[];
 export declare function getFilteredIDiaIDs(molecule: Molecule, options: {
     maxSphereSize: number;
+    diaIDs: string[];
 }): {
     molfile: string;
     carbonDiaIDs: GroupedDiaIDsWithHose;
-    groupedDiaIDs: import("openchemlib-utils").GroupedDiastereotopicAtomIDs;
 };

package/lib/prediction/utils/getFilteredIDiaIDs.js

@@ -3,15 +3,15 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.getFilteredIDiaIDs = void 0;
 const openchemlib_utils_1 = require("openchemlib-utils");
 function getFilteredIDiaIDs(molecule, options) {
-    const { maxSphereSize } = options;
+    const { maxSphereSize, diaIDs } = options;
     molecule.addImplicitHydrogens();
     molecule.addMissingChirality();
     (0, openchemlib_utils_1.addDiastereotopicMissingChirality)(molecule);
     const molfile = molecule.toMolfile();
-    let groupedDiaIDs = (0, openchemlib_utils_1.getGroupedDiastereotopicAtomIDs)(molecule);
-    let carbonDiaIDs = groupedDiaIDs
-        .filter((e) => e.atomLabel === 'C')
-        .sort((a, b) => {
+    let groupedDiaIDs = (0, openchemlib_utils_1.groupDiasterotopicAtomIDs)(diaIDs, molecule, {
+        atomLabel: 'C',
+    });
+    let carbonDiaIDs = groupedDiaIDs.sort((a, b) => {
         if (a.atomLabel === b.atomLabel) {
             return b.counter - a.counter;
         }
@@ -26,7 +26,6 @@ function getFilteredIDiaIDs(molecule, options) {
     let toReturn = {
         molfile,
         carbonDiaIDs: carbonDiaIDs,
-        groupedDiaIDs,
     };
     return toReturn;
 }

package/lib/prediction/utils/getFilteredIDiaIDs.js.map

@@ -1 +1 @@
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+{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAK2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAoD;IAEpD,MAAM,EAAE,aAAa,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IAE1C,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,6CAAyB,EAAC,MAAM,EAAE,QAAQ,EAAE;QAC9D,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,IAAI,YAAY,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QAC7C,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEV,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;KACpD,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAvCD,gDAuCC"}

package/lib/prediction/utils/getPredictions.d.ts

@@ -1,4 +1,4 @@
-import type { Molecule } from 'openchemlib';
+import type { Molecule } from 'openchemlib/full';
 import type { Prediction1D } from '../Prediction1D';
 import type { Predictions, PredictOptions, Predictors } from './predict2D';
 export declare function getPredictions(key: string, molecule: Molecule, predictOptions: PredictOptions, predictor?: Predictors, predictions?: Predictions): Promise<Prediction1D | undefined>;

package/lib/prediction/utils/predict2D.d.ts

@@ -1,5 +1,5 @@
 /// <reference path="../../../src/ml-matrix-peaks-finder.d.ts" />
-import { Molecule } from 'openchemlib';
+import { Molecule } from 'openchemlib/full';
 import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
 import type { Prediction1D } from '../Prediction1D';
 import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
@@ -8,7 +8,7 @@ import type { PredictProton, PredictProtonOptions } from '../predictProton';
  * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
  * @returns {object} - object with molfile, diaIDs, 2D signals and zones.
  */
-export declare type Predictor = PredictCarbon | PredictProton;
+export type Predictor = PredictCarbon | PredictProton;
 export interface Predictors {
     [key: string]: Predictor | undefined;
     H?: Predictor;
@@ -63,6 +63,10 @@ export interface Predict2DOptions {
      * @default false
      */
     includeDiagonal?: boolean;
+    /**
+     * diastereotopic atom ids of the molecule.
+     */
+    diaIDs?: string[];
 }
 export interface PredictOptions {
     [key: string]: PredictProtonOptions | PredictCarbonOptions | undefined;

package/lib/prediction/utils/predict2D.js

@@ -15,17 +15,17 @@ function checkFromTo(options) {
 }
 async function predict2D(molecule, options = {}) {
     checkFromTo(options);
-    let { from, to, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
     molecule.addImplicitHydrogens();
-    let diaIDs = (0, openchemlib_utils_1.getGroupedDiastereotopicAtomIDs)(molecule);
+    let { from, to, diaIDs, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
     const pathsInfo = (0, openchemlib_utils_1.getPathsInfo)(molecule, {
         fromLabel: from,
         toLabel: to,
         minLength,
         maxLength,
     });
+    const groupedDiaIDS = diaIDs ? (0, openchemlib_utils_1.groupDiasterotopicAtomIDs)(diaIDs, molecule) : (0, openchemlib_utils_1.getGroupedDiastereotopicAtomIDs)(molecule);
     let diaIDswithAtomInfo = [];
-    for (let diaID of diaIDs) {
+    for (let diaID of groupedDiaIDS) {
         diaIDswithAtomInfo.push({
             ...diaID,
             pathInfo: JSON.parse(JSON.stringify(pathsInfo[diaID.atoms[0]])),