nmr-processing 9.9.2 → 10.0.0

package/lib/prediction/predictCarbon.js

@@ -2,12 +2,11 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.predictCarbon = void 0;
 const uuid_1 = require("@lukeed/uuid");
-const openchemlib_utils_1 = require("openchemlib-utils");
 const setIDs_1 = require("../peaks/util/setIDs");
 const signalsToRanges_1 = require("../signals/signalsToRanges");
 const fetchPrediction_1 = require("./utils/fetchPrediction");
 const getFilteredIDiaIDs_1 = require("./utils/getFilteredIDiaIDs");
-const isEmptyMolecule_1 = require("./utils/isEmptyMolecule");
+const isMolfileNotEmpty_1 = require("./utils/isMolfileNotEmpty");
 const queryByHOSE_1 = require("./utils/queryByHOSE");
 function checkFromPrediction(signal) {
     if (!signal.atoms)
@@ -21,21 +20,19 @@ function checkFromPrediction(signal) {
  * 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.
  */
-async function predictCarbon(molecule, options = {}) {
-    if ((0, isEmptyMolecule_1.isEmptyMolecule)(molecule)) {
+async function predictCarbon(options) {
+    const { hoses, molfile, database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', groupedDiaIDs, } = options;
+    if (!database && (0, isMolfileNotEmpty_1.isMolfileNotEmpty)(molfile)) {
+        return (0, fetchPrediction_1.fetchPrediction)(molfile, { webserviceURL });
+    }
+    else if (!(0, isMolfileNotEmpty_1.isMolfileNotEmpty)(molfile)) {
         return {
-            molfile: molecule.toMolfile(),
             nucleus: '13C',
-            diaIDs: [],
             joinedSignals: [],
             signals: [],
             ranges: [],
-            molecule,
         };
     }
-    const { database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule), } = options;
-    if (!database)
-        return (0, fetchPrediction_1.fetchPrediction)(molecule, { webserviceURL });
     if (!database) {
         throw new Error('There is not a database');
     }
@@ -43,9 +40,9 @@ async function predictCarbon(molecule, options = {}) {
     let { maxSphereSize = maxLevel } = options;
     if (maxSphereSize > maxLevel)
         maxSphereSize = maxLevel;
-    const { carbonDiaIDs, molfile } = (0, getFilteredIDiaIDs_1.getFilteredIDiaIDs)(molecule, {
-        maxSphereSize,
-        diaIDs,
+    const carbonDiaIDs = (0, getFilteredIDiaIDs_1.getFilteredIDiaIDs)({
+        groupedDiaIDs,
+        hoses,
     });
     const predictions = (0, queryByHOSE_1.queryByHose)(carbonDiaIDs, database, {
         maxSphereSize,
@@ -53,13 +50,10 @@ async function predictCarbon(molecule, options = {}) {
     const signals = formatSignals(predictions);
     const joinedSignals = joinSignalByDiaID(signals);
     return {
-        molfile,
         nucleus: '13C',
-        diaIDs,
         joinedSignals,
         signals,
         ranges: (0, signalsToRanges_1.signalsToRanges)(joinedSignals),
-        molecule,
     };
 }
 exports.predictCarbon = predictCarbon;

package/lib/prediction/predictCarbon.js.map

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

@@ -1,8 +1,6 @@
 import type { Molecule } from 'openchemlib/full';
-import type { Prediction1D } from './Prediction1D';
-import type { PredictCarbonOptions } from './predictCarbon';
-import type { PredictProtonOptions } from './predictProton';
-import type { Predictor } from './utils/predict2D';
+import { GroupDiastereotopicAtomIDs } from './GroupDiastereotopicAtomIDs';
+import { PredictionBase1D } from './PredictionBase1D';
 /**
  * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
  * @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
@@ -18,22 +16,6 @@ export interface PredictHMBCOptions {
      * @default 2
      */
     minLength?: number;
-    /**
-     * mono dimensional predictors. The object should has properties with name
-     * equal to "H" and "C".
-     */
-    predictor?: {
-        H?: Predictor;
-        C?: Predictor;
-    };
-    /**
-     *  mono dimensional signal to generate the bidimenionals cross peaks.
-     * The object should has properties with name equal to "H" and "C".
-     */
-    predictOptions?: {
-        H?: PredictProtonOptions;
-        C?: PredictCarbonOptions;
-    };
     /**
      * signals with euclidean distance in ppm less than this it will
      * joined into a zone.
@@ -48,10 +30,19 @@ export interface PredictHMBCOptions {
      * The object should has properties with name equal to "H" and "C".
      * the value of each prediction should be similar that predictProton and predictCarbon.
      */
-    predictions?: {
-        [key: string]: Prediction1D | undefined;
-        H?: Prediction1D;
-        C?: Prediction1D;
+    predictions: {
+        [key: string]: PredictionBase1D | undefined;
+        H?: PredictionBase1D;
+        C?: PredictionBase1D;
     };
+    /**
+     * diastereotopic atom ids of the molecule.
+     */
+    diaIDs: string[];
+    /**
+     * grouped diastereotopic atom ids of the molecule.
+     */
+    groupedDiaIDs: GroupDiastereotopicAtomIDs[];
+    distanceMatrix: number[][];
 }
-export declare function predictHMBC(molecule: Molecule, options?: PredictHMBCOptions): Promise<import("./Prediction2D").Prediction2D>;
+export declare function predictHMBC(molecule: Molecule, options: PredictHMBCOptions): Promise<import("./PredictionBase2D").PredictionBase2D>;

package/lib/prediction/predictHMBC.js

@@ -1,19 +1,15 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.predictHMBC = void 0;
-const predictCarbon_1 = require("./predictCarbon");
-const predictProton_1 = require("./predictProton");
 const predict2D_1 = require("./utils/predict2D");
-async function predictHMBC(molecule, options = {}) {
-    const { minLength = 2, maxLength = 3, predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, predictOptions, predictions, joinDistance = { H: 0.05, C: 0.5 }, } = options;
+async function predictHMBC(molecule, options) {
+    const { minLength = 2, maxLength = 3, joinDistance = { H: 0.05, C: 0.5 }, } = options;
     return (0, predict2D_1.predict2D)(molecule, {
+        ...options,
         from: 'H',
         to: 'C',
-        predictor,
         minLength,
         maxLength,
-        predictions,
-        predictOptions,
         joinDistance,
     });
 }

package/lib/prediction/predictHMBC.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAIA,iDAA8C;AA6CvC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAlBD,kCAkBC"}

package/lib/prediction/predictHSQC.d.ts

@@ -1,8 +1,6 @@
 import type { Molecule } from 'openchemlib/full';
-import type { Prediction1D } from './Prediction1D';
-import { PredictCarbonOptions } from './predictCarbon';
-import { PredictProtonOptions } from './predictProton';
-import { Predictor } from './utils/predict2D';
+import { GroupDiastereotopicAtomIDs } from './GroupDiastereotopicAtomIDs';
+import { PredictionBase1D } from './PredictionBase1D';
 export interface PredictHSQCOptions {
     /**
      * maximum number of bonds to take into account.
@@ -14,22 +12,6 @@ export interface PredictHSQCOptions {
      * @default 1
      */
     minLength?: number;
-    /**
-     * mono dimensional predictors. The object should has properties with name
-     * equal to "H" and "C".
-     */
-    predictor?: {
-        H?: Predictor;
-        C?: Predictor;
-    };
-    /**
-     *  mono dimensional signal to generate the bidimenionals cross peaks.
-     * The object should has properties with name equal to "H" and "C".
-     */
-    predictOptions?: {
-        H?: PredictProtonOptions;
-        C?: PredictCarbonOptions;
-    };
     /**
      * signals with euclidean distance in ppm less than this it will
      * joined into a zone.
@@ -44,14 +26,23 @@ export interface PredictHSQCOptions {
      * The object should has properties with name equal to "H" and "C".
      * the value of each prediction should be similar that predictProton and predictCarbon.
      */
-    predictions?: {
-        [key: string]: Prediction1D | undefined;
-        H?: Prediction1D;
-        C?: Prediction1D;
+    predictions: {
+        [key: string]: PredictionBase1D | undefined;
+        H?: PredictionBase1D;
+        C?: PredictionBase1D;
     };
+    /**
+     * diastereotopic atom ids of the molecule.
+     */
+    diaIDs: string[];
+    /**
+     * grouped diastereotopic atom ids of the molecule.
+     */
+    groupedDiaIDs: GroupDiastereotopicAtomIDs[];
+    distanceMatrix: number[][];
 }
 /**
  * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
  * @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
  */
-export declare function predictHSQC(molecule: Molecule, options?: PredictHSQCOptions): Promise<import("./Prediction2D").Prediction2D>;
+export declare function predictHSQC(molecule: Molecule, options: PredictHSQCOptions): Promise<import("./PredictionBase2D").PredictionBase2D>;

package/lib/prediction/predictHSQC.js

@@ -1,23 +1,19 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.predictHSQC = void 0;
-const predictCarbon_1 = require("./predictCarbon");
-const predictProton_1 = require("./predictProton");
 const predict2D_1 = require("./utils/predict2D");
 /**
  * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
  * @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
  */
-async function predictHSQC(molecule, options = {}) {
-    const { minLength = 1, maxLength = 1, predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, predictions, joinDistance = { H: 0.05, C: 0.5 }, predictOptions, } = options;
+async function predictHSQC(molecule, options) {
+    const { minLength = 1, maxLength = 1, joinDistance = { H: 0.05, C: 0.5 }, } = options;
     return (0, predict2D_1.predict2D)(molecule, {
+        ...options,
         from: 'H',
         to: 'C',
-        predictor,
         minLength,
         maxLength,
-        predictions,
-        predictOptions,
         joinDistance,
     });
 }

package/lib/prediction/predictHSQC.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAIA,iDAA8C;AAuC9C;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAlBD,kCAkBC"}

package/lib/prediction/predictProton.d.ts

@@ -1,5 +1,4 @@
-import type { Molecule } from 'openchemlib/full';
-import type { Prediction1D } from './Prediction1D';
+import { PredictionBase1D } from './PredictionBase1D';
 /**
  * Makes a prediction using proton.
  * @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
@@ -12,7 +11,11 @@ export interface PredictProtonOptions {
     /**
      * diastereotopic atom ids.
      */
-    diaIDs?: string[];
+    diaIDs: string[];
+    /**
+     * distance matrix
+     */
+    distanceMatrix: number[][];
 }
 export type PredictProton = typeof predictProton;
-export declare function predictProton(molecule: Molecule, options?: PredictProtonOptions): Promise<Prediction1D>;
+export declare function predictProton(molfile: string, options: PredictProtonOptions): Promise<PredictionBase1D>;

package/lib/prediction/predictProton.js

@@ -7,27 +7,19 @@ exports.predictProton = void 0;
 const uuid_1 = require("@lukeed/uuid");
 const cross_fetch_1 = __importDefault(require("cross-fetch"));
 const form_data_1 = __importDefault(require("form-data"));
-const openchemlib_utils_1 = require("openchemlib-utils");
 const signalsJoin_1 = require("../signals/signalsJoin");
 const signalsToRanges_1 = require("../signals/signalsToRanges");
-const isEmptyMolecule_1 = require("./utils/isEmptyMolecule");
-async function predictProton(molecule, options = {}) {
-    if ((0, isEmptyMolecule_1.isEmptyMolecule)(molecule)) {
+const isMolfileNotEmpty_1 = require("./utils/isMolfileNotEmpty");
+async function predictProton(molfile, options) {
+    if (!(0, isMolfileNotEmpty_1.isMolfileNotEmpty)(molfile)) {
         return {
-            molfile: molecule.toMolfile(),
-            nucleus: '13C',
-            diaIDs: [],
+            nucleus: '1H',
             joinedSignals: [],
             signals: [],
             ranges: [],
-            molecule,
         };
     }
     const { cache } = options;
-    molecule = molecule.getCompactCopy();
-    molecule.addImplicitHydrogens();
-    (0, openchemlib_utils_1.ensureHeterotopicChiralBonds)(molecule);
-    const molfile = molecule.toMolfile();
     let result;
     if (cache) {
         result = cache(molfile);
@@ -45,27 +37,22 @@ async function predictProton(molecule, options = {}) {
             cache(molfile, result);
         }
     }
-    const { diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule) } = options;
-    const signals = protonParser(result, molecule, diaIDs);
+    const { diaIDs, distanceMatrix } = options;
+    const signals = protonParser(result, { diaIDs, distanceMatrix });
     const joinedSignals = (0, signalsJoin_1.signalsJoin)(signals);
     return {
-        molfile,
-        diaIDs,
         nucleus: '1H',
         joinedSignals,
         signals,
         ranges: (0, signalsToRanges_1.signalsToRanges)(joinedSignals),
-        molecule,
     };
 }
 exports.predictProton = predictProton;
-function protonParser(result, molecule, diaIDs) {
-    if (molecule.getAllAtoms() === 0)
-        return [];
+function protonParser(result, options) {
     if (result.includes('ERR')) {
         throw Error(`Spinus optimization: ${result}`);
     }
-    const distanceMatrix = (0, openchemlib_utils_1.getConnectivityMatrix)(molecule, { pathLength: true });
+    const { diaIDs, distanceMatrix } = options;
     const lines = result.split('\n').filter((line) => line);
     const signals = [];
     for (const line of lines) {

package/lib/prediction/predictProton.js.map

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package/lib/prediction/{predictAllSpectra.d.ts → predictSpectra.d.ts}

@@ -1,6 +1,6 @@
 import { FromTo, PointXY } from 'cheminfo-types';
 import type { Molecule } from 'openchemlib/full';
-import { PredictAllOptions } from './predictAll';
+import { PredictAllOptions } from './predict';
 /**
  * This function will generate an object compatible with NMR-ium
  *

package/lib/prediction/{predictAllSpectra.js → predictSpectra.js}

@@ -4,11 +4,10 @@ exports.predictAllSpectra = void 0;
 const signals2DToZ_1 = require("../signals/signals2DToZ");
 const signalsToXY_1 = require("../signals/signalsToXY");
 const getFrequency_1 = require("../utilities/getFrequency");
-const predictAll_1 = require("./predictAll");
+const predict_1 = require("./predict");
 async function predictAllSpectra(molecule, options = {}) {
     const { simulation: simulationOptions = { oneD: {}, twoD: {} }, prediction: predictionOptions = {}, } = options;
-    const predictions = await (0, predictAll_1.predictAll)(molecule, predictionOptions);
-    const { molfile, spectra } = predictions;
+    const { spectra } = await (0, predict_1.predict)(molecule, predictionOptions);
     const oneDOptions = {
         ...{
             proton: { from: 0, to: 14 },
@@ -54,7 +53,10 @@ async function predictAllSpectra(molecule, options = {}) {
                 break;
         }
     }
-    return { spectra: newSpectra, molecules: [{ molfile }] };
+    return {
+        spectra: newSpectra,
+        molecules: [{ molfile: molecule.toMolfile() }],
+    };
 }
 exports.predictAllSpectra = predictAllSpectra;
 function get2DSpectrum(prediction, options) {
@@ -122,4 +124,4 @@ function calculateFrequency(nucleus, frequency) {
         })}`;
     }
 }
-//# sourceMappingURL=predictAllSpectra.js.map
+//# sourceMappingURL=predictSpectra.js.map

package/lib/prediction/predictSpectra.js.map

@@ -0,0 +1 @@
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package/lib/prediction/utils/fetchPrediction.d.ts

@@ -1,7 +1,6 @@
-import type { Molecule } from 'openchemlib/full';
-import type { Prediction1D } from '../Prediction1D';
+import { PredictionBase1D } from '../PredictionBase1D';
 interface FetchPredictionOptions {
     webserviceURL: string;
 }
-export declare function fetchPrediction(molecule: Molecule, options: FetchPredictionOptions): Promise<Prediction1D>;
+export declare function fetchPrediction(molfile: string, options: FetchPredictionOptions): Promise<PredictionBase1D>;
 export {};

package/lib/prediction/utils/fetchPrediction.js

@@ -5,24 +5,29 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.fetchPrediction = void 0;
 const cross_fetch_1 = __importDefault(require("cross-fetch"));
-async function fetchPrediction(molecule, options) {
+const isMolfileNotEmpty_1 = require("./isMolfileNotEmpty");
+async function fetchPrediction(molfile, options) {
+    if (!(0, isMolfileNotEmpty_1.isMolfileNotEmpty)(molfile)) {
+        return {
+            nucleus: '13C',
+            joinedSignals: [],
+            signals: [],
+            ranges: [],
+        };
+    }
     const { webserviceURL } = options;
     const response = await (0, cross_fetch_1.default)(webserviceURL, {
         headers: {
             accept: 'application/json',
             'content-type': 'application/json',
         },
-        body: JSON.stringify({ molfile: molecule.toMolfile() }),
+        body: JSON.stringify({ molfile }),
         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);
-    return prediction;
+    return (await response.json()).data;
 }
 exports.fetchPrediction = fetchPrediction;
 //# sourceMappingURL=fetchPrediction.js.map

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

@@ -1 +1 @@
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+{"version":3,"file":"fetchPrediction.js","sourceRoot":"","sources":["../../../src/prediction/utils/fetchPrediction.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAIhC,2DAAwD;AAMjD,KAAK,UAAU,eAAe,CACnC,OAAe,EACf,OAA+B;IAE/B,IAAI,CAAC,IAAA,qCAAiB,EAAC,OAAO,CAAC,EAAE;QAC/B,OAAO;YACL,OAAO,EAAE,KAAK;YACd,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;SACX,CAAC;KACH;IACD,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAClC,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,aAAa,EAAE;QAC1C,OAAO,EAAE;YACP,MAAM,EAAE,kBAAkB;YAC1B,cAAc,EAAE,kBAAkB;SACnC;QACD,IAAI,EAAE,IAAI,CAAC,SAAS,CAAC,EAAE,OAAO,EAAE,CAAC;QACjC,MAAM,EAAE,MAAM;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,CAAC,MAAM,IAAI,GAAG,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,QAAQ,CAAC,UAAU,CAAC,CAAC;KACtC;IAED,OAAO,CAAC,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC,CAAC,IAAI,CAAC;AACtC,CAAC;AA3BD,0CA2BC"}

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

@@ -1,13 +1,4 @@
-import type { Molecule } from 'openchemlib/full';
-import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
-export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
-    hose: string[];
-}
-export type GroupedDiaIDsWithHose = GroupDiaIDsWithHose[];
-export declare function getFilteredIDiaIDs(molecule: Molecule, options: {
-    maxSphereSize: number;
-    diaIDs: string[];
-}): {
-    molfile: string;
-    carbonDiaIDs: GroupedDiaIDsWithHose;
-};
+export declare function getFilteredIDiaIDs(options: {
+    groupedDiaIDs: any[];
+    hoses: any;
+}): any[];

package/lib/prediction/utils/getFilteredIDiaIDs.js

@@ -1,33 +1,20 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.getFilteredIDiaIDs = void 0;
-const openchemlib_utils_1 = require("openchemlib-utils");
-function getFilteredIDiaIDs(molecule, options) {
-    const { maxSphereSize, diaIDs } = options;
-    molecule.addImplicitHydrogens();
-    molecule.addMissingChirality();
-    (0, openchemlib_utils_1.ensureHeterotopicChiralBonds)(molecule);
-    const molfile = molecule.toMolfile();
-    const groupedDiaIDs = (0, openchemlib_utils_1.groupDiastereotopicAtomIDs)(diaIDs, molecule, {
-        atomLabel: 'C',
-    });
-    const carbonDiaIDs = groupedDiaIDs.sort((a, b) => {
+function getFilteredIDiaIDs(options) {
+    const { groupedDiaIDs, hoses } = options;
+    const carbonDiaIDs = groupedDiaIDs
+        .filter((group) => group.atomLabel === 'C')
+        .sort((a, b) => {
         if (a.atomLabel === b.atomLabel) {
             return b.counter - a.counter;
         }
         return a.atomLabel < b.atomLabel ? 1 : -1;
     });
-    const OCL = molecule.getOCL();
     for (const diaId of carbonDiaIDs) {
-        diaId.hose = (0, openchemlib_utils_1.getHoseCodesFromDiastereotopicID)(OCL.Molecule.fromIDCode(diaId.oclID), {
-            maxSphereSize,
-        });
+        diaId.hose = hoses[diaId.atoms[0]];
     }
-    const toReturn = {
-        molfile,
-        carbonDiaIDs: carbonDiaIDs,
-    };
-    return toReturn;
+    return carbonDiaIDs;
 }
 exports.getFilteredIDiaIDs = getFilteredIDiaIDs;
 //# sourceMappingURL=getFilteredIDiaIDs.js.map

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":";;;AAAA,SAAgB,kBAAkB,CAAC,OAGlC;IACC,MAAM,EAAE,aAAa,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzC,MAAM,YAAY,GAAG,aAAa;SAC/B,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,SAAS,KAAK,GAAG,CAAC;SAC1C,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACb,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,CAAC,CAAC;IAEL,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,KAAK,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;KACpC;IAED,OAAO,YAAY,CAAC;AACtB,CAAC;AApBD,gDAoBC"}

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

@@ -0,0 +1 @@
+export declare function isMolfileNotEmpty(molFile?: string): molFile is string;

package/lib/prediction/utils/isMolfileNotEmpty.js

@@ -0,0 +1,12 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.isMolfileNotEmpty = void 0;
+const full_1 = require("openchemlib/full");
+const isEmptyMolecule_1 = require("./isEmptyMolecule");
+function isMolfileNotEmpty(molFile) {
+    if (!molFile?.match(/V[23]0/))
+        return false;
+    return !(0, isEmptyMolecule_1.isEmptyMolecule)(full_1.Molecule.fromMolfile(molFile));
+}
+exports.isMolfileNotEmpty = isMolfileNotEmpty;
+//# sourceMappingURL=isMolfileNotEmpty.js.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"isMolfileNotEmpty.js","sourceRoot":"","sources":["../../../src/prediction/utils/isMolfileNotEmpty.ts"],"names":[],"mappings":";;;AAAA,2CAA4C;AAE5C,uDAAoD;AAEpD,SAAgB,iBAAiB,CAAC,OAAgB;IAChD,IAAI,CAAC,OAAO,EAAE,KAAK,CAAC,QAAQ,CAAC;QAAE,OAAO,KAAK,CAAC;IAC5C,OAAO,CAAC,IAAA,iCAAe,EAAC,eAAQ,CAAC,WAAW,CAAC,OAAO,CAAC,CAAC,CAAC;AACzD,CAAC;AAHD,8CAGC"}

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

@@ -1,6 +1,7 @@
-import type { Molecule } from 'openchemlib/full';
-import type { Prediction1D } from '../Prediction1D';
-import { Prediction2D } from '../Prediction2D';
+import { Molecule } from 'openchemlib/full';
+import { GroupDiastereotopicAtomIDs } from '../GroupDiastereotopicAtomIDs';
+import { PredictionBase1D } from '../PredictionBase1D';
+import { PredictionBase2D } from '../PredictionBase2D';
 import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
 import type { PredictProton, PredictProtonOptions } from '../predictProton';
 /**
@@ -36,15 +37,6 @@ export interface Predict2DOptions {
      * @default 0
      */
     minLength?: number;
-    /**
-     * mono dimensional predictors.
-     */
-    predictor?: Predictors;
-    /**
-     *  mono dimensional signal to generate the bidimenionals cross peaks.
-     * The object should has properties with name equal to "H" and "C".
-     */
-    predictOptions?: PredictOptions;
     /**
      * signals with euclidean distance in ppm less than this it will
      * joined into a zone.
@@ -56,7 +48,7 @@ export interface Predict2DOptions {
      * The object should has properties with name equal to "H" and "C".
      * the value of each prediction should be similar that predictProton and predictCarbon.
      */
-    predictions?: Predictions;
+    predictions: Predictions;
     /**
      * if true, the self correlation signal will be add to the prediction.
      * @default false
@@ -65,13 +57,18 @@ export interface Predict2DOptions {
     /**
      * diastereotopic atom ids of the molecule.
      */
-    diaIDs?: string[];
+    diaIDs: string[];
+    /**
+     * grouped diastereotopic atom ids of the molecule.
+     */
+    groupedDiaIDs: GroupDiastereotopicAtomIDs[];
+    distanceMatrix: number[][];
 }
 export interface PredictOptions {
     [key: string]: PredictProtonOptions | PredictCarbonOptions | undefined;
     H?: PredictProtonOptions;
     C?: PredictCarbonOptions;
 }
-export type Predictions = Record<string, Prediction1D | undefined>;
-export declare function predict2D(molecule: Molecule, options?: Predict2DOptions): Promise<Prediction2D>;
+export type Predictions = Record<string, PredictionBase1D | undefined>;
+export declare function predict2D(molecule: Molecule, options: Predict2DOptions): Promise<PredictionBase2D>;
 export {};