nmr-processing 9.7.8 → 9.8.0

package/lib/peaks/util/determineRealTop.js

@@ -8,12 +8,12 @@ const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
 const direction16X = [-2, -2, -2, -2, -2, -1, -1, 0, 0, 1, 1, 2, 2, 2, 2, 2];
 const direction16Y = [-2, -1, 0, 1, 2, -2, 2, -2, 2, -2, 2, -2, -1, 0, 1, 2];
 function determineRealTop(peaks, options) {
-    let { nCols, absoluteData, originalData, minX, maxX, minY, maxY } = options;
+    const { nCols, absoluteData, originalData, minX, maxX, minY, maxY } = options;
     for (let i = 0; i < peaks.length; i++) {
-        let xIndex = Math.round(peaks[i].x);
-        let yIndex = Math.round(peaks[i].y);
+        const xIndex = Math.round(peaks[i].x);
+        const yIndex = Math.round(peaks[i].y);
         let currentIndex = xIndex + yIndex * nCols;
-        let { index, isMax } = determineMax(absoluteData, {
+        const { index, isMax } = determineMax(absoluteData, {
             xIndex,
             yIndex,
             nCols,
@@ -27,7 +27,7 @@ function determineRealTop(peaks, options) {
                 nCols,
                 shell: 2,
             }).index;
-        let realTopCoordinates = fitGaussian(originalData, {
+        const realTopCoordinates = fitGaussian(originalData, {
             nCols,
             index: currentIndex,
             minY,
@@ -41,19 +41,19 @@ function determineRealTop(peaks, options) {
 }
 exports.determineRealTop = determineRealTop;
 function determineMax(data, options) {
-    let { xIndex, yIndex, shell, nCols } = options;
+    const { xIndex, yIndex, shell, nCols } = options;
     let currentIndex = xIndex + yIndex * nCols;
-    let [directionX, directionY] = shell > 1 ? [direction16X, direction16Y] : [direction8X, direction8Y];
+    const [directionX, directionY] = shell > 1 ? [direction16X, direction16Y] : [direction8X, direction8Y];
     let isMax = false;
     for (let i = 0; i < directionX.length; i++) {
-        let c = xIndex + directionX[i];
-        let r = yIndex + directionY[i];
+        const c = xIndex + directionX[i];
+        const r = yIndex + directionY[i];
         if (data[c + r * nCols] >= data[currentIndex]) {
             isMax = true;
-            let candidateIndex = c + r * nCols;
+            const candidateIndex = c + r * nCols;
             for (let k = 0; k < direction8Y.length; k++) {
-                let nc = c + direction8X[k];
-                let nr = r + direction8Y[k];
+                const nc = c + direction8X[k];
+                const nr = r + direction8Y[k];
                 if (data[nc + nr * nCols] > data[candidateIndex]) {
                     isMax = false;
                     break;
@@ -67,20 +67,20 @@ function determineMax(data, options) {
     return { index: currentIndex, isMax };
 }
 function fitGaussian(data, options) {
-    let { nCols, index, minY, maxY, minX, maxX } = options;
-    let nRows = data.length / nCols;
-    let intervalX = (maxX - minX) / (nCols - 1);
-    let intervalY = (maxY - minY) / (nRows - 1);
-    let col = index % nCols;
-    let row = (index - col) / nCols;
-    let newCol = 1;
-    let newRow = 1;
+    const { nCols, index, minY, maxY, minX, maxX } = options;
+    const nRows = data.length / nCols;
+    const intervalX = (maxX - minX) / (nCols - 1);
+    const intervalY = (maxY - minY) / (nRows - 1);
+    const col = index % nCols;
+    const row = (index - col) / nCols;
+    const newCol = 1;
+    const newRow = 1;
     let max = Number.MIN_SAFE_INTEGER;
-    let z = new Array(direction8X.length + 1);
-    let xAxis = new Array(direction8X.length + 1);
+    const z = new Array(direction8X.length + 1);
+    const xAxis = new Array(direction8X.length + 1);
     for (let i = -1, xi = 0; i < 2; i++) {
         for (let j = -1; j < 2; j++, xAxis[xi] = xi++) {
-            let value = data[col + j + (row + i) * nCols];
+            const value = data[col + j + (row + i) * nCols];
             if (max < value)
                 max = value;
             z[newCol + j + (newRow + i) * 3] = value;
@@ -88,12 +88,12 @@ function fitGaussian(data, options) {
     }
     for (let i = 0; i < z.length; i++)
         z[i] /= max;
-    let maxValues = [newCol + 1, newRow + 1, 1.5, 1, 1];
-    let minValues = [newCol - 1, newRow - 1, -1.5, 0.001, 0.001];
-    let initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
-    let gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
-    let func = paramGaussian2D(intervalX, intervalY, 3);
-    let pFit = (0, ml_levenberg_marquardt_1.levenbergMarquardt)({ x: xAxis, y: z }, func, {
+    const maxValues = [newCol + 1, newRow + 1, 1.5, 1, 1];
+    const minValues = [newCol - 1, newRow - 1, -1.5, 0.001, 0.001];
+    const initialValues = [newCol, newRow, z[newCol + newRow * 3], 0.2, 0.2];
+    const gradientDifference = [1e-4, 1e-4, 1e-3, 1e-3, 1e-3];
+    const func = paramGaussian2D(intervalX, intervalY, 3);
+    const pFit = (0, ml_levenberg_marquardt_1.levenbergMarquardt)({ x: xAxis, y: z }, func, {
         damping: 1.5,
         maxIterations: 100,
         errorTolerance: 1e-8,
@@ -112,10 +112,10 @@ function paramGaussian2D(intervalX, intervalY, nCols) {
     const gaussian2D = new ml_peak_shape_generator_1.Gaussian2D();
     return (p) => {
         return (t) => {
-            let nL = p.length / 5;
+            const nL = p.length / 5;
             let result = 0;
-            let xIndex = t % nCols;
-            let yIndex = (t - xIndex) / nCols;
+            const xIndex = t % nCols;
+            const yIndex = (t - xIndex) / nCols;
             for (let i = 0; i < nL; i++) {
                 gaussian2D.fwhm = { x: p[i + 3 * nL], y: p[i + 4 * nL] };
                 result +=

package/lib/peaks/util/determineRealTop.js.map

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package/lib/peaks/util/getKernel.js

@@ -2,11 +2,11 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.getKernel = void 0;
 function getKernel(options = {}) {
-    let { sigma = 1.4, xLength = 9, yLength = 9 } = options;
-    let factor = -40 / laplacianOfGaussian(0, 0, sigma);
+    const { sigma = 1.4, xLength = 9, yLength = 9 } = options;
+    const factor = -40 / laplacianOfGaussian(0, 0, sigma);
     const xCenter = (xLength - 1) / 2;
     const yCenter = (yLength - 1) / 2;
-    let matrix = new Array(xLength);
+    const matrix = new Array(xLength);
     for (let x = 0; x < xLength; x++) {
         matrix[x] = new Array(yLength);
         for (let y = 0; y < yLength; y++) {
@@ -18,7 +18,7 @@ function getKernel(options = {}) {
 }
 exports.getKernel = getKernel;
 const laplacianOfGaussian = (x, y, sigma) => {
-    let factor = -(Math.pow(x, 2) + Math.pow(y, 2)) / 2 / Math.pow(sigma, 2);
+    const factor = -(Math.pow(x, 2) + Math.pow(y, 2)) / 2 / Math.pow(sigma, 2);
     return -(1 / Math.PI / Math.pow(sigma, 4)) * (1 + factor) * Math.exp(factor);
 };
 //# sourceMappingURL=getKernel.js.map

package/lib/peaks/util/getKernel.js.map

@@ -1 +1 @@
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+{"version":3,"file":"getKernel.js","sourceRoot":"","sources":["../../../src/peaks/util/getKernel.ts"],"names":[],"mappings":";;;AAKA,SAAgB,SAAS,CAAC,UAA4B,EAAE;IACtD,MAAM,EAAE,KAAK,GAAG,GAAG,EAAE,OAAO,GAAG,CAAC,EAAE,OAAO,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAE1D,MAAM,MAAM,GAAG,CAAC,EAAE,GAAG,mBAAmB,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;IAEtD,MAAM,OAAO,GAAG,CAAC,OAAO,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAClC,MAAM,OAAO,GAAG,CAAC,OAAO,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAClC,MAAM,MAAM,GAAG,IAAI,KAAK,CAAC,OAAO,CAAC,CAAC;IAClC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;QAChC,MAAM,CAAC,CAAC,CAAC,GAAG,IAAI,KAAK,CAAC,OAAO,CAAC,CAAC;QAC/B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;YAChC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;gBACV,mBAAmB,CAAC,CAAC,GAAG,OAAO,EAAE,CAAC,GAAG,OAAO,EAAE,KAAK,CAAC,GAAG,MAAM,CAAC;SACjE;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAjBD,8BAiBC;AAED,MAAM,mBAAmB,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,KAAa,EAAE,EAAE;IAClE,MAAM,MAAM,GAAG,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,CAAC,CAAC,CAAC;IAC3E,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,MAAM,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,CAAC;AAC/E,CAAC,CAAC"}

package/lib/peaks/util/peakOptimizer.js

@@ -1,8 +1,8 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.enhanceSymmetry = exports.clean = void 0;
-let diagonalError = 0.05;
-let tolerance = 0.05;
+const diagonalError = 0.05;
+const tolerance = 0.05;
 function clean(peaks, threshold) {
     let max = Number.NEGATIVE_INFINITY;
     // double min = Double.MAX_VALUE;
@@ -21,17 +21,17 @@ function clean(peaks, threshold) {
 }
 exports.clean = clean;
 function enhanceSymmetry(signals) {
-    let properties = initializeProperties(signals);
-    let output = signals.slice();
+    const properties = initializeProperties(signals);
+    const output = signals.slice();
     // First step of the optimization: Symmetry validation
     let hits;
     for (let i = output.length - 1; i >= 0; i--) {
-        let signal = output[i];
+        const signal = output[i];
         if (signal.peaks && signal.peaks.length > 1) {
             properties[i][1]++;
         }
         if (properties[i][0] === 1) {
-            let index = exist(output, properties, signal, -1, true);
+            const index = exist(output, properties, signal, -1, true);
             if (index >= 0) {
                 properties[i][1] += 2;
                 properties[index][1] += 2;
@@ -40,7 +40,7 @@ function enhanceSymmetry(signals) {
     }
     // Second step of the optimization: Diagonal image existence
     for (let i = output.length - 1; i >= 0; i--) {
-        let signal = output[i];
+        const signal = output[i];
         if (properties[i][0] === 0) {
             hits = checkCrossPeaks(output, properties, signal, true);
             properties[i][1] += hits;
@@ -59,7 +59,7 @@ function enhanceSymmetry(signals) {
             count++;
         }
     }
-    let toReturn = new Array(count);
+    const toReturn = new Array(count);
     count--;
     for (let i = output.length - 1; i >= 0; i--) {
         if ((properties[i][0] !== 0 && properties[i][1] > 2) ||
@@ -81,7 +81,7 @@ exports.enhanceSymmetry = enhanceSymmetry;
 // }
 function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
     // Check for symmetry
-    let index = exist(output, properties, thisSignal, -thisProp[0], true);
+    const index = exist(output, properties, thisSignal, -thisProp[0], true);
     let addedPeaks = 0;
     let newSignal;
     let tmpProp = null;
@@ -165,8 +165,8 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
 function checkCrossPeaks(output, properties, signal, updateProperties) {
     let hits = 0;
     let shift = signal.x.delta * 4;
-    let crossPeaksX = [];
-    let crossPeaksY = [];
+    const crossPeaksX = [];
+    const crossPeaksY = [];
     let cross;
     for (let i = output.length - 1; i >= 0; i--) {
         cross = output[i];
@@ -210,16 +210,16 @@ function exist(output, properties, signal, type, symmetricSearch) {
         if (properties[i][0] === type) {
             if (distanceTo(signal, output[i], symmetricSearch) < tolerance) {
                 if (!symmetricSearch) {
-                    let shiftX = (output[i].x.delta + signal.x.delta) / 2.0;
-                    let shiftY = (output[i].y.delta + signal.y.delta) / 2.0;
+                    const shiftX = (output[i].x.delta + signal.x.delta) / 2.0;
+                    const shiftY = (output[i].y.delta + signal.y.delta) / 2.0;
                     output[i].x.delta = shiftX;
                     output[i].y.delta = shiftY;
                     signal.x.delta = shiftX;
                     signal.y.delta = shiftY;
                 }
                 else {
-                    let shiftX = signal.x.delta;
-                    let shiftY = output[i].x.delta;
+                    const shiftX = signal.x.delta;
+                    const shiftY = output[i].x.delta;
                     output[i].y.delta = shiftX;
                     signal.y.delta = shiftY;
                 }
@@ -238,13 +238,13 @@ function exist(output, properties, signal, type, symmetricSearch) {
  * @private
  */
 function initializeProperties(signals) {
-    let signalsProperties = new Array(signals.length);
+    const signalsProperties = new Array(signals.length);
     for (let i = signals.length - 1; i >= 0; i--) {
         signalsProperties[i] = [0, 0];
         // We check if it is a diagonal peak
         if (Math.abs(signals[i].x.delta - signals[i].y.delta) <= diagonalError) {
             signalsProperties[i][1] = 1;
-            let shift = (signals[i].x.delta * 2 + signals[i].y.delta) / 3.0;
+            const shift = (signals[i].x.delta * 2 + signals[i].y.delta) / 3.0;
             signals[i].x.delta = shift;
             signals[i].y.delta = shift;
         }

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package/lib/peaks/util/setIDs.js.map

@@ -1 +1 @@
-{"version":3,"file":"setIDs.js","sourceRoot":"","sources":["../../../src/peaks/util/setIDs.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAElC,SAAgB,MAAM,CAAI,KAAU,EAAE,UAA4B,EAAE;IAClE,MAAM,MAAM,GAAG,CAAC,OAAO,CAAC,MAAM,IAAI,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAErD,CAAC;IACL,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,EAAE,GAAG,IAAA,SAAU,GAAE,CAAC;KACxB;IAED,OAAO,MAAgC,CAAC;AAC1C,CAAC;AATD,wBASC"}
+{"version":3,"file":"setIDs.js","sourceRoot":"","sources":["../../../src/peaks/util/setIDs.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAElC,SAAgB,MAAM,CAAI,KAAU,EAAE,UAA4B,EAAE;IAClE,MAAM,MAAM,GAAG,CAAC,OAAO,CAAC,MAAM,IAAI,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAIxD,CAAC;IACF,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,EAAE,GAAG,IAAA,SAAU,GAAE,CAAC;KACxB;IAED,OAAO,MAAmC,CAAC;AAC7C,CAAC;AAXD,wBAWC"}

package/lib/prediction/dataStructure.d.ts

@@ -1,4 +1,2 @@
-export interface DataBaseLevelStructure {
-    [key: string]: number[] | undefined;
-}
+export type DataBaseLevelStructure = Record<string, number[] | undefined>;
 export type DataBaseStructure = DataBaseLevelStructure[];

package/lib/prediction/predictAll.js

@@ -13,8 +13,9 @@ const getPredictions_1 = require("./utils/getPredictions");
  * @returns {Promise<object>} - object with molfile, diaIDs, 1D and 2D signals, joined signals, ranges and zones.
  */
 async function predictAll(molecule, options = {}) {
-    let { logger, predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, predictions, joinDistance = { H: 0.05, C: 0.5 }, predictOptions = {}, } = options;
+    const { logger, predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, joinDistance = { H: 0.05, C: 0.5 }, predictOptions = {}, } = options;
     const diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule);
+    let { predictions } = options;
     const xPrediction = await (0, getPredictions_1.getPredictions)('H', molecule, predictOptions, predictor, predictions);
     const yPrediction = await (0, getPredictions_1.getPredictions)('C', molecule, predictOptions, predictor, predictions);
     if (!xPrediction || !yPrediction) {

package/lib/prediction/predictAll.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AAEA,yDAA6D;AAG7D,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAgDxD;;;GAGG;AACI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,MAAM,EACJ,MAAM,EACN,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC;IAE9B,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,GAAG,EACH,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,GAAG,EACH,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,MAAM,OAAO,GAAQ,EAAE,CAAC;IACxB,IAAI,iBAAiB,CAAC,WAAW,CAAC,EAAE;QAClC,OAAO,CAAC,MAAM,GAAG,WAAW,CAAC;KAC9B;IACD,IAAI,iBAAiB,CAAC,WAAW,CAAC,EAAE;QAClC,OAAO,CAAC,MAAM,GAAG,WAAW,CAAC;KAC9B;IAED,MAAM,EAAE,OAAO,EAAE,GAAG,WAAW,CAAC;IAEhC,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,IAAI,OAAO,CAAC,MAAM,EAAE;QAClB,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;SAAM,IAAI,MAAM,EAAE;QACjB,MAAM,CAAC,IAAI,CAAC,8DAA8D,CAAC,CAAC;KAC7E;IAED,IAAI,OAAO,CAAC,MAAM,IAAI,OAAO,CAAC,MAAM,EAAE;QACpC,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;QACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;SAAM,IAAI,MAAM,EAAE;QACjB,MAAM,CAAC,IAAI,CACT,uFAAuF,CACxF,CAAC;KACH;IAED,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO;KACR,CAAC;AACJ,CAAC;AApFD,gCAoFC;AAED,SAAS,iBAAiB,CAAC,UAAyB;IAClD,IAAI,CAAC,UAAU;QAAE,OAAO,KAAK,CAAC;IAC9B,IAAI,UAAU,CAAC,MAAM,CAAC,MAAM,KAAK,CAAC;QAAE,OAAO,KAAK,CAAC;IACjD,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IACvC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,EAAE,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC;QAC1E,IAAI,CAAC,SAAS;YAAE,OAAO,KAAK,CAAC;KAC9B;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}

package/lib/prediction/predictCOSY.js

@@ -8,7 +8,7 @@ const predict2D_1 = require("./utils/predict2D");
  * @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
  */
 async function predictCOSY(molecule, options = {}) {
-    let { minLength = 2, maxLength = 3, predictions, predictor = { H: predictProton_1.predictProton }, predictOptions, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = true, } = options;
+    const { minLength = 2, maxLength = 3, predictions, predictor = { H: predictProton_1.predictProton }, predictOptions, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = true, } = options;
     return (0, predict2D_1.predict2D)(molecule, {
         from: 'H',
         to: 'H',

package/lib/prediction/predictCOSY.js.map

@@ -1 +1 @@
-{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;AAGA,mDAAsE;AACtE,iDAAyD;AA4CzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC;AAzBD,kCAyBC"}
+{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;AAGA,mDAAsE;AACtE,iDAAyD;AA4CzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC;AAzBD,kCAyBC"}

package/lib/prediction/predictCarbon.js

@@ -33,7 +33,7 @@ async function predictCarbon(molecule, options = {}) {
             molecule,
         };
     }
-    let { database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', diaIDs = (0, openchemlib_utils_1.getDiastereotopicAtomIDs)(molecule), } = options;
+    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) {
@@ -47,7 +47,7 @@ async function predictCarbon(molecule, options = {}) {
         maxSphereSize,
         diaIDs,
     });
-    let predictions = (0, queryByHOSE_1.queryByHose)(carbonDiaIDs, database, {
+    const predictions = (0, queryByHOSE_1.queryByHose)(carbonDiaIDs, database, {
         maxSphereSize,
     });
     const signals = formatSignals(predictions);
@@ -64,7 +64,7 @@ async function predictCarbon(molecule, options = {}) {
 }
 exports.predictCarbon = predictCarbon;
 function formatSignals(predictions) {
-    let signals = [];
+    const signals = [];
     for (const prediction of predictions) {
         const { atoms, nbAtoms, delta, diaIDs, statistic } = prediction;
         const signal = {
@@ -82,10 +82,10 @@ function formatSignals(predictions) {
     return signals;
 }
 function joinSignalByDiaID(signals) {
-    let joinedSignals = {};
-    for (let signal of signals) {
+    const joinedSignals = {};
+    for (const signal of signals) {
         checkFromPrediction(signal);
-        let diaID = signal.diaIDs[0];
+        const diaID = signal.diaIDs[0];
         if (!joinedSignals[diaID]) {
             joinedSignals[diaID] = JSON.parse(JSON.stringify(signal));
         }

package/lib/prediction/predictCarbon.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,yDAA6D;AAE7D,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,mEAAgE;AAChE,6DAA0D;AAC1D,qDAA8D;AA8B9D,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEI,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,IAAA,iCAAe,EAAC,QAAQ,CAAC,EAAE;QAC7B,OAAO;YACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;YAC7B,OAAO,EAAE,KAAK;YACd,MAAM,EAAE,EAAE;YACV,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;YACV,QAAQ;SACT,CAAC;KACH;IAED,MAAM,EACJ,QAAQ,EACR,aAAa,GAAG,+DAA+D,EAC/E,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,GAC5C,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ;QAAE,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;IAEnE,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EAAC,QAAQ,EAAE;QAC7D,aAAa;QACb,MAAM;KACP,CAAC,CAAC;IAEH,MAAM,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACtD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM;QACN,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAtDD,sCAsDC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,MAAM,aAAa,GAA2C,EAAE,CAAC;IACjE,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,MAAM,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,IAAA,eAAM,EAAC,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;AAC9C,CAAC"}

package/lib/prediction/predictHMBC.js

@@ -5,7 +5,7 @@ const predictCarbon_1 = require("./predictCarbon");
 const predictProton_1 = require("./predictProton");
 const predict2D_1 = require("./utils/predict2D");
 async function predictHMBC(molecule, options = {}) {
-    let { minLength = 2, maxLength = 3, predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, predictOptions, predictions, joinDistance = { H: 0.05, C: 0.5 }, } = 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;
     return (0, predict2D_1.predict2D)(molecule, {
         from: 'H',
         to: 'C',

package/lib/prediction/predictHMBC.js.map

@@ -1 +1 @@
-{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAGA,mDAAgD;AAEhD,mDAAgD;AAEhD,iDAA8C;AA+CvC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}
+{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAGA,mDAAgD;AAEhD,mDAAgD;AAEhD,iDAA8C;AA+CvC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}

package/lib/prediction/predictHSQC.js

@@ -9,7 +9,7 @@ const predict2D_1 = require("./utils/predict2D");
  * @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
  */
 async function predictHSQC(molecule, options = {}) {
-    let { minLength = 1, maxLength = 1, predictor = { H: predictProton_1.predictProton, C: predictCarbon_1.predictCarbon }, predictions, joinDistance = { H: 0.05, C: 0.5 }, predictOptions, } = 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;
     return (0, predict2D_1.predict2D)(molecule, {
         from: 'H',
         to: 'C',

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":";;;AAGA,mDAAsE;AACtE,mDAAsE;AACtE,iDAAyD;AAwCzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}

package/lib/prediction/predictProton.js

@@ -65,14 +65,14 @@ function protonParser(result, molecule, diaIDs) {
     if (result.includes('ERR')) {
         throw Error(`Spinus optimization: ${result}`);
     }
-    let distanceMatrix = (0, openchemlib_utils_1.getConnectivityMatrix)(molecule, { pathLength: true });
-    let lines = result.split('\n').filter((line) => line);
-    let signals = [];
-    for (let line of lines) {
-        let fields = line.split('\t');
-        let couplings = fields.slice(4);
-        let atom = Number(fields[0]) - 1;
-        let signal = {
+    const distanceMatrix = (0, openchemlib_utils_1.getConnectivityMatrix)(molecule, { pathLength: true });
+    const lines = result.split('\n').filter((line) => line);
+    const signals = [];
+    for (const line of lines) {
+        const fields = line.split('\t');
+        const couplings = fields.slice(4);
+        const atom = Number(fields[0]) - 1;
+        const signal = {
             id: (0, uuid_1.v4)(),
             atoms: [atom],
             diaIDs: [diaIDs[atom]],
@@ -84,7 +84,7 @@ function protonParser(result, molecule, diaIDs) {
             throw new Error(`For atom js property was not added`);
         }
         for (let i = 0; i < couplings.length; i += 3) {
-            let linked = Number(couplings[i]) - 1;
+            const linked = Number(couplings[i]) - 1;
             signal.js.push({
                 coupling: Number(couplings[i + 2]),
                 atoms: [linked],

package/lib/prediction/predictProton.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,uCAAgD;AAChD,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAG3B,wDAAqD;AACrD,gEAA6D;AAG7D,6DAA0D;AAoBnD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,IAAA,iCAAe,EAAC,QAAQ,CAAC,EAAE;QAC7B,OAAO;YACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;YAC7B,OAAO,EAAE,KAAK;YACd,MAAM,EAAE,EAAE;YACV,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;YACV,QAAQ;SACT,CAAC;KACH;IACD,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,EAAE,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,EAAE,GAAG,OAAO,CAAC;IAChE,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAnDD,sCAmDC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,MAAM,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC7E,MAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACxD,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,MAAM,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QAC1C,MAAM,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,MAAM,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACnC,MAAM,MAAM,GAAgB;YAC1B,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,MAAM,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACxC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib/prediction/utils/getFilteredIDiaIDs.js

@@ -8,10 +8,10 @@ function getFilteredIDiaIDs(molecule, options) {
     molecule.addMissingChirality();
     (0, openchemlib_utils_1.addDiastereotopicMissingChirality)(molecule);
     const molfile = molecule.toMolfile();
-    let groupedDiaIDs = (0, openchemlib_utils_1.groupDiastereotopicAtomIDs)(diaIDs, molecule, {
+    const groupedDiaIDs = (0, openchemlib_utils_1.groupDiastereotopicAtomIDs)(diaIDs, molecule, {
         atomLabel: 'C',
     });
-    let carbonDiaIDs = groupedDiaIDs.sort((a, b) => {
+    const carbonDiaIDs = groupedDiaIDs.sort((a, b) => {
         if (a.atomLabel === b.atomLabel) {
             return b.counter - a.counter;
         }
@@ -23,7 +23,7 @@ function getFilteredIDiaIDs(molecule, options) {
             maxSphereSize,
         });
     }
-    let toReturn = {
+    const toReturn = {
         molfile,
         carbonDiaIDs: carbonDiaIDs,
     };

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

@@ -1 +1 @@
-{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;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,8CAA0B,EAAC,MAAM,EAAE,QAAQ,EAAE;QAC/D,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"}
+{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;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,MAAM,aAAa,GAAG,IAAA,8CAA0B,EAAC,MAAM,EAAE,QAAQ,EAAE;QACjE,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,MAAM,YAAY,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QAC/C,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,MAAM,QAAQ,GAAG;QACf,OAAO;QACP,YAAY,EAAE,YAAqC;KACpD,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAvCD,gDAuCC"}

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

@@ -1,3 +1 @@
-export declare function getNuclei(input: {
-    [key: string]: string;
-}): string[];
+export declare function getNuclei(input: Record<string, string>): string[];

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

@@ -1 +1 @@
-{"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,GAA8B;IAC5C,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,SAAgB,SAAS,CAAC,KAAgC;IACxD,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC;AACtE,CAAC;AAFD,8BAEC"}
+{"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,GAA2B;IACzC,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,SAAgB,SAAS,CAAC,KAA6B;IACrD,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC;AACtE,CAAC;AAFD,8BAEC"}

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

@@ -72,8 +72,6 @@ export interface PredictOptions {
     H?: PredictProtonOptions;
     C?: PredictCarbonOptions;
 }
-export interface Predictions {
-    [key: string]: Prediction1D | undefined;
-}
+export type Predictions = Record<string, Prediction1D | undefined>;
 export declare function predict2D(molecule: Molecule, options?: Predict2DOptions): Promise<Prediction2D>;
 export {};