npm - nmr-processing - Versions diffs - 5.0.0 → 6.0.3 - Mend

nmr-processing 5.0.0 → 6.0.3

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (282) hide show

package/lib/assignment/get13CAssignments.js.map +1 -1
package/lib/assignment/get1HAssignments.d.ts +2 -2
package/lib/{types → assignment}/nmrAssigment.d.ts +2 -2
package/lib/{types → assignment}/nmrAssigment.js +0 -0
package/lib/assignment/nmrAssigment.js.map +1 -0
package/lib/assignment/utils/buildAssignments.js.map +1 -1
package/lib/assignment/utils/createMapPossibleAssignments.d.ts +1 -1
package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
package/lib/constants/couplingValues.js.map +1 -1
package/lib/databases/DatabaseNMREntry.d.ts +1 -1
package/lib/index.d.ts +9 -10
package/lib/index.js +1 -1
package/lib/ml-matrix-convolution.d.ts +8 -0
package/lib/ml-matrix-convolution.js +2 -0
package/lib/ml-matrix-convolution.js.map +1 -0
package/lib/ml-simple-clustering.d.ts +8 -0
package/lib/ml-simple-clustering.js +2 -0
package/lib/ml-simple-clustering.js.map +1 -0
package/lib/{types → peaks}/NMRPeak1D.d.ts +0 -0
package/lib/{types → peaks}/NMRPeak1D.js +0 -0
package/lib/{types → peaks}/NMRPeak1D.js.map +1 -1
package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
package/lib/peaks/peaksFilterImpurities.js.map +1 -1
package/lib/peaks/peaksToRanges.d.ts +2 -2
package/lib/peaks/util/determineRealTop.d.ts +2 -2
package/lib/peaks/util/determineRealTop.js.map +1 -1
package/lib/peaks/util/jAnalyzer.d.ts +2 -2
package/lib/peaks/util/jAnalyzer.js +4 -3
package/lib/peaks/util/jAnalyzer.js.map +1 -1
package/lib/peaks/util/joinRanges.d.ts +1 -1
package/lib/peaks/util/peakOptimizer.d.ts +3 -3
package/lib/peaks/util/peakOptimizer.js.map +1 -1
package/lib/{types → prediction}/dataStructure.d.ts +0 -0
package/lib/{types → prediction}/dataStructure.js +0 -0
package/lib/prediction/dataStructure.js.map +1 -0
package/lib/prediction/predictAll.d.ts +1 -1
package/lib/prediction/predictAll.js +1 -1
package/lib/prediction/predictAll.js.map +1 -1
package/lib/prediction/predictCOSY.d.ts +1 -1
package/lib/prediction/predictCOSY.js.map +1 -1
package/lib/prediction/predictCarbon.d.ts +2 -2
package/lib/prediction/predictCarbon.js.map +1 -1
package/lib/prediction/predictHMBC.d.ts +1 -1
package/lib/prediction/predictHMBC.js.map +1 -1
package/lib/prediction/predictHSQC.d.ts +1 -1
package/lib/prediction/predictHSQC.js.map +1 -1
package/lib/prediction/predictProton.d.ts +1 -1
package/lib/prediction/predictProton.js +2 -2
package/lib/prediction/predictProton.js.map +1 -1
package/lib/{types → prediction}/prediction1D.d.ts +2 -2
package/lib/{types → prediction}/prediction1D.js +0 -0
package/lib/prediction/prediction1D.js.map +1 -0
package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
package/lib/prediction/utils/getNuclei.js +1 -1
package/lib/prediction/utils/getNuclei.js.map +1 -1
package/lib/prediction/utils/getPredictions.d.ts +2 -2
package/lib/prediction/utils/getPredictions.js +1 -1
package/lib/prediction/utils/getPredictions.js.map +1 -1
package/lib/prediction/utils/predict2D.d.ts +2 -2
package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
package/lib/prediction/utils/queryByHOSE.js.map +1 -1
package/lib/ranges/rangesToACS.d.ts +1 -1
package/lib/ranges/rangesToACS.js +8 -9
package/lib/ranges/rangesToACS.js.map +1 -1
package/lib/ranges/rangesToXY.d.ts +1 -1
package/lib/ranges/rangesToXY.js.map +1 -1
package/lib/signal/signalJoinCouplings.d.ts +2 -2
package/lib/signal/signalJoinCouplings.js +3 -3
package/lib/signal/signalJoinCouplings.js.map +1 -1
package/lib/signal/signalMultiplicityPattern.d.ts +1 -1
package/lib/{types → signals}/NMRSignal1D.d.ts +1 -1
package/lib/{types → signals}/NMRSignal1D.js +0 -0
package/lib/{types → signals}/NMRSignal1D.js.map +1 -1
package/lib/signals/hackSignalsToXY.d.ts +1 -1
package/lib/{types → signals}/jcoupling.d.ts +1 -1
package/lib/{types → signals}/jcoupling.js +0 -0
package/lib/{types → signals}/jcoupling.js.map +1 -1
package/lib/signals/signals2DToZ.d.ts +1 -1
package/lib/signals/signalsJoin.d.ts +4 -4
package/lib/signals/signalsJoin.js +7 -7
package/lib/signals/signalsJoin.js.map +1 -1
package/lib/signals/signalsToRanges.d.ts +2 -2
package/lib/signals/signalsToRanges.js.map +1 -1
package/lib/signals/signalsToXY.d.ts +1 -1
package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
package/lib/signals/simulation/simulate1D.d.ts +1 -1
package/lib/signals/simulation/simulate1D.js +2 -1
package/lib/signals/simulation/simulate1D.js.map +1 -1
package/lib/signals/simulation/splitSpinSystem.d.ts +1 -1
package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
package/lib/{types → signals}/spinSystem.d.ts +0 -0
package/lib/{types → signals}/spinSystem.js +0 -0
package/lib/{types → signals}/spinSystem.js.map +1 -1
package/lib/{types → utilities}/MakeMandatory.d.ts +0 -0
package/lib/{types → utilities}/MakeMandatory.js +0 -0
package/lib/utilities/MakeMandatory.js.map +1 -0
package/lib/utilities/joinPatterns.js.map +1 -1
package/lib/utilities/rangeFromSignal.d.ts +1 -1
package/lib/utilities/resurrect.d.ts +1 -1
package/lib/utilities/resurrectRange.d.ts +1 -1
package/lib/{types → xy}/NMRRange.d.ts +1 -1
package/lib/{types → xy}/NMRRange.js +0 -0
package/lib/{types → xy}/NMRRange.js.map +1 -1
package/lib/xy/xyAutoPeaksPicking.d.ts +2 -2
package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
package/lib/xy/xyAutoRangesPicking.js.map +1 -1
package/lib/{types → xyz}/NMRSignal2D.d.ts +6 -5
package/lib/{types → xyz}/NMRSignal2D.js +0 -0
package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
package/lib/xyz/NMRZone.d.ts +8 -0
package/lib/{types → xyz}/NMRZone.js +0 -0
package/lib/{types → xyz}/NMRZone.js.map +1 -1
package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +3 -3
package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -26
package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
package/lib-esm/assignment/get13CAssignments.js.map +1 -1
package/lib-esm/{types → assignment}/nmrAssigment.js +0 -0
package/lib-esm/assignment/nmrAssigment.js.map +1 -0
package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
package/lib-esm/constants/couplingValues.js.map +1 -1
package/lib-esm/index.js +1 -1
package/lib-esm/ml-matrix-convolution.js +2 -0
package/lib-esm/ml-matrix-convolution.js.map +1 -0
package/lib-esm/ml-simple-clustering.js +2 -0
package/lib-esm/ml-simple-clustering.js.map +1 -0
package/lib-esm/{types → peaks}/NMRPeak1D.js +0 -0
package/lib-esm/{types → peaks}/NMRPeak1D.js.map +1 -1
package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
package/lib-esm/peaks/util/jAnalyzer.js +4 -3
package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
package/lib-esm/{types → prediction}/dataStructure.js +0 -0
package/lib-esm/prediction/dataStructure.js.map +1 -0
package/lib-esm/prediction/predictAll.js +1 -1
package/lib-esm/prediction/predictAll.js.map +1 -1
package/lib-esm/prediction/predictCOSY.js.map +1 -1
package/lib-esm/prediction/predictCarbon.js.map +1 -1
package/lib-esm/prediction/predictHMBC.js.map +1 -1
package/lib-esm/prediction/predictHSQC.js.map +1 -1
package/lib-esm/prediction/predictProton.js +2 -2
package/lib-esm/prediction/predictProton.js.map +1 -1
package/lib-esm/{types → prediction}/prediction1D.js +0 -0
package/lib-esm/prediction/prediction1D.js.map +1 -0
package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
package/lib-esm/prediction/utils/getNuclei.js +1 -1
package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
package/lib-esm/prediction/utils/getPredictions.js +1 -1
package/lib-esm/prediction/utils/getPredictions.js.map +1 -1
package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
package/lib-esm/ranges/rangesToACS.js +8 -9
package/lib-esm/ranges/rangesToACS.js.map +1 -1
package/lib-esm/ranges/rangesToXY.js.map +1 -1
package/lib-esm/signal/signalJoinCouplings.js +3 -3
package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
package/lib-esm/{types → signals}/NMRSignal1D.js +0 -0
package/lib-esm/{types → signals}/NMRSignal1D.js.map +1 -1
package/lib-esm/{types → signals}/jcoupling.js +0 -0
package/lib-esm/{types → signals}/jcoupling.js.map +1 -1
package/lib-esm/signals/signalsJoin.js +7 -7
package/lib-esm/signals/signalsJoin.js.map +1 -1
package/lib-esm/signals/signalsToRanges.js.map +1 -1
package/lib-esm/signals/simulation/simulate1D.js +2 -1
package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
package/lib-esm/{types → signals}/spinSystem.js +0 -0
package/lib-esm/{types → signals}/spinSystem.js.map +1 -1
package/lib-esm/{types → utilities}/MakeMandatory.js +0 -0
package/lib-esm/utilities/MakeMandatory.js.map +1 -0
package/lib-esm/utilities/joinPatterns.js.map +1 -1
package/lib-esm/{types → xy}/NMRRange.js +0 -0
package/lib-esm/{types → xy}/NMRRange.js.map +1 -1
package/lib-esm/xy/xyAutoRangesPicking.js.map +1 -1
package/lib-esm/{types → xyz}/NMRSignal2D.js +0 -0
package/lib-esm/{types → xyz}/NMRSignal2D.js.map +1 -1
package/lib-esm/{types → xyz}/NMRZone.js +0 -0
package/lib-esm/{types → xyz}/NMRZone.js.map +1 -1
package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -24
package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
package/package.json +27 -36
package/src/assignment/get13CAssignments.ts +5 -2
package/src/assignment/get1HAssignments.ts +2 -2
package/src/{types → assignment}/nmrAssigment.ts +2 -2
package/src/assignment/utils/buildAssignments.ts +1 -4
package/src/assignment/utils/createMapPossibleAssignments.ts +5 -2
package/src/constants/couplingValues.ts +1 -1
package/src/databases/DatabaseNMREntry.ts +1 -1
package/src/index.ts +9 -10
package/src/{types/ml-levenberg-marquardt/index.d.ts → ml-levenberg-marquardt.d.ts} +0 -0
package/src/{types/ml-matrix-convolution/index.d.ts → ml-matrix-convolution.ts} +0 -0
package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts} +2 -2
package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +1 -1
package/src/{types/ml-sparse-matrix/index.d.ts → ml-sparse-matrix.d.ts} +0 -0
package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts} +8 -2
package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
package/src/nmr-parser.d.ts +17 -0
package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +17 -6
package/src/{types → peaks}/NMRPeak1D.ts +0 -0
package/src/peaks/peaksFilterImpurities.ts +2 -1
package/src/peaks/peaksToRanges.ts +4 -4
package/src/peaks/util/determineRealTop.ts +3 -4
package/src/peaks/util/jAnalyzer.ts +9 -9
package/src/peaks/util/joinRanges.ts +1 -1
package/src/peaks/util/peakOptimizer.ts +5 -4
package/src/{types → prediction}/dataStructure.ts +1 -1
package/src/prediction/predictAll.ts +6 -7
package/src/prediction/predictCOSY.ts +1 -2
package/src/prediction/predictCarbon.ts +4 -4
package/src/prediction/predictHMBC.ts +1 -2
package/src/prediction/predictHSQC.ts +5 -3
package/src/prediction/predictProton.ts +5 -4
package/src/{types → prediction}/prediction1D.ts +2 -2
package/src/prediction/utils/fetchPrediction.ts +1 -1
package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
package/src/prediction/utils/getNuclei.ts +3 -3
package/src/prediction/utils/getPredictions.ts +4 -4
package/src/prediction/utils/predict2D.ts +4 -4
package/src/prediction/utils/queryByHOSE.ts +2 -2
package/src/ranges/rangesToACS.ts +20 -13
package/src/ranges/rangesToXY.ts +3 -3
package/src/signal/signalJoinCouplings.ts +6 -6
package/src/signal/signalMultiplicityPattern.ts +1 -1
package/src/{types → signals}/NMRSignal1D.ts +2 -1
package/src/signals/hackSignalsToXY.ts +2 -2
package/src/{types → signals}/jcoupling.ts +1 -1
package/src/signals/signals2DToZ.ts +1 -1
package/src/signals/signalsJoin.ts +11 -10
package/src/signals/signalsToRanges.ts +4 -3
package/src/signals/signalsToXY.ts +4 -4
package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
package/src/signals/simulation/simulate1D.ts +3 -2
package/src/signals/simulation/splitSpinSystem.ts +11 -3
package/src/{types → signals}/spinSystem.ts +0 -0
package/src/{types → utilities}/MakeMandatory.ts +0 -0
package/src/utilities/joinPatterns.ts +0 -1
package/src/utilities/rangeFromSignal.ts +1 -1
package/src/utilities/resurrect.ts +1 -1
package/src/utilities/resurrectRange.ts +2 -2
package/src/{types → xy}/NMRRange.ts +1 -1
package/src/xy/xyAutoPeaksPicking.ts +6 -6
package/src/xy/xyAutoRangesPicking.ts +3 -2
package/src/{types → xyz}/NMRSignal2D.ts +6 -6
package/src/xyz/NMRZone.ts +10 -0
package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +44 -29
package/src/xyz/xyzJResAnalyzer.ts +7 -6
package/CHANGELOG.md +0 -572
package/lib/types/MPFPeak.d.ts +0 -9
package/lib/types/MPFPeak.js +0 -3
package/lib/types/MPFPeak.js.map +0 -1
package/lib/types/MakeMandatory.js.map +0 -1
package/lib/types/NMRZone.d.ts +0 -12
package/lib/types/XYNumberArray.d.ts +0 -4
package/lib/types/XYNumberArray.js +0 -3
package/lib/types/XYNumberArray.js.map +0 -1
package/lib/types/dataStructure.js.map +0 -1
package/lib/types/nmrAssigment.js.map +0 -1
package/lib/types/prediction1D.js.map +0 -1
package/lib/types/prediction2D.d.ts +0 -0
package/lib/types/prediction2D.js +0 -2
package/lib/types/prediction2D.js.map +0 -1
package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
package/lib-esm/types/MPFPeak.js +0 -2
package/lib-esm/types/MPFPeak.js.map +0 -1
package/lib-esm/types/MakeMandatory.js.map +0 -1
package/lib-esm/types/XYNumberArray.js +0 -2
package/lib-esm/types/XYNumberArray.js.map +0 -1
package/lib-esm/types/dataStructure.js.map +0 -1
package/lib-esm/types/nmrAssigment.js.map +0 -1
package/lib-esm/types/prediction1D.js.map +0 -1
package/lib-esm/types/prediction2D.js +0 -2
package/lib-esm/types/prediction2D.js.map +0 -1
package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
package/src/types/MPFPeak.ts +0 -9
package/src/types/NMRZone.ts +0 -10
package/src/types/XYNumberArray.ts +0 -4
package/src/types/prediction2D.ts +0 -0

package/lib-esm/peaks/util/jAnalyzer.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/lib-esm/prediction/dataStructure.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"dataStructure.js","sourceRoot":"","sources":["../../src/prediction/dataStructure.ts"],"names":[],"mappings":""}

package/lib-esm/prediction/predictAll.js CHANGED Viewed

@@ -17,7 +17,7 @@ export async function predictAll(molecule, options = {}) {
     }
     predictions = {
         H: xPrediction,
-        C: yPrediction
+        C: yPrediction,
     };
     const { molfile, diaIDs } = xPrediction;
     const spectra = {

package/lib-esm/prediction/predictAll.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/prediction/predictCarbon.js.map CHANGED Viewed

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package/lib-esm/prediction/predictHSQC.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"~~AAIA~~,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;~~AACtE~~,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AAwCzD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,WAAW,~~CAAC~~,QAAkB,~~EAAE~~,UAA8B,EAAE;~~IACpF~~,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,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"}
1	+ {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AAEtE,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AAwCzD;;;GAGG;AAEH,MAAM,CAAC,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,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,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"}

package/lib-esm/prediction/predictProton.js CHANGED Viewed

@@ -18,7 +18,7 @@ export async function predictProton(molecule, options = {}) {
         formData.append('molfile', molfile);
         const response = await fetch('https://www.nmrdb.org/service/predictor', {
             method: 'POST',
-            //@ts-expect-error
+            // @ts-expect-error RequestInit type does not include FormData.
             body: formData,
         });
         result = await response.text();
@@ -69,7 +69,7 @@ function protonParser(result, molecule, diaIDs) {
                 atoms: [linked],
                 diaIDs: [diaIDs[linked]],
                 multiplicity: 'd',
-                distance: distanceMatrix[atom][linked],
+                pathLength: distanceMatrix[atom][linked],
             });
             signal.js.sort((a, b) => b.coupling - a.coupling);
         }

package/lib-esm/prediction/predictProton.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/{types → prediction}/prediction1D.js RENAMED Viewed

File without changes

package/lib-esm/prediction/prediction1D.js.map ADDED Viewed

	@@ -0,0 +1 @@
1	+ {"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/prediction/prediction1D.ts"],"names":[],"mappings":""}

package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map CHANGED Viewed

	@@ -1 +1 @@
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1	+ {"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":"AACA,OAAO,EACL,+BAA+B,EAC/B,gCAAgC,EAChC,iCAAiC,GAClC,MAAM,mBAAmB,CAAC;AAS3B,MAAM,UAAU,kBAAkB,CAChC,QAAkB,EAClB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,+BAA+B,CAAC,QAAQ,CAAC,CAAC;IAE9D,IAAI,YAAY,GAAG,aAAa;SAC7B,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,SAAS,KAAK,GAAG,CAAC;SAClC,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,CAAQ,CAAC;IAEZ,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,gCAAgC,CAC3C,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;QACnD,aAAa;KACd,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC"}

package/lib-esm/prediction/utils/getNuclei.js CHANGED Viewed

@@ -3,6 +3,6 @@ const nucleusMap = {
     c: '13C',
 };
 export function getNuclei(input) {
-    return Object.values(input).map((e) => (nucleusMap[e.toLowerCase()]));
+    return Object.values(input).map((e) => nucleusMap[e.toLowerCase()]);
 }
 //# sourceMappingURL=getNuclei.js.map

package/lib-esm/prediction/utils/getNuclei.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":"AAAA,MAAM,UAAU,~~GAA6B~~;~~IAC3C~~,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,MAAM,UAAU,SAAS,CAAC,~~KAA8B~~;~~IACtD~~,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,~~CAAC,~~UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC~~,CAAC~~;~~AACxE~~,CAAC"}
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,MAAM,UAAU,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"}

package/lib-esm/prediction/utils/getPredictions.js CHANGED Viewed

@@ -1,6 +1,6 @@
 export async function getPredictions(key, molecule, predictOptions, predictor, predictions) {
     let prediction;
-    if (predictions && predictions[key]) {
+    if (predictions === null || predictions === void 0 ? void 0 : predictions[key]) {
         prediction = predictions[key];
     }
     else if (predictor) {

package/lib-esm/prediction/utils/getPredictions.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":"AAMA,MAAM,CAAC,KAAK,UAAU,cAAc,CAClC,GAAW,EACX,QAAkB,EAClB,cAA8B,EAC9B,SAAsB,EACtB,WAAyB;IAEzB,IAAI,UAAoC,CAAC;IACzC,IAAI,WAAW,~~IAAI~~,WAAW,~~CAAC~~,GAAG,CAAC,EAAE;~~QACnC~~,UAAU,GAAG,WAAW,CAAC,GAAG,CAAC,CAAC;KAC/B;SAAM,IAAI,SAAS,EAAE;QACpB,MAAM,aAAa,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;QACrC,UAAU,GAAG,aAAa;YACxB,CAAC,CAAC,MAAM,aAAa,CAAC,QAAQ,EAAE,cAAc,CAAC,GAAG,CAAC,CAAC;YACpD,CAAC,CAAC,SAAS,CAAC;KACf;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}
1	+ {"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":"AAMA,MAAM,CAAC,KAAK,UAAU,cAAc,CAClC,GAAW,EACX,QAAkB,EAClB,cAA8B,EAC9B,SAAsB,EACtB,WAAyB;IAEzB,IAAI,UAAoC,CAAC;IACzC,IAAI,WAAW,aAAX,WAAW,uBAAX,WAAW,CAAG,GAAG,CAAC,EAAE;QACtB,UAAU,GAAG,WAAW,CAAC,GAAG,CAAC,CAAC;KAC/B;SAAM,IAAI,SAAS,EAAE;QACpB,MAAM,aAAa,GAAG,SAAS,CAAC,GAAG,CAAC,CAAC;QACrC,UAAU,GAAG,aAAa;YACxB,CAAC,CAAC,MAAM,aAAa,CAAC,QAAQ,EAAE,cAAc,CAAC,GAAG,CAAC,CAAC;YACpD,CAAC,CAAC,SAAS,CAAC;KACf;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}

package/lib-esm/prediction/utils/queryByHOSE.js.map CHANGED Viewed

	@@ -1 +1 @@
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1	+ {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK,EAAE,KAAK;gBACZ,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}

package/lib-esm/ranges/rangesToACS.js CHANGED Viewed

@@ -23,15 +23,14 @@ const globalOptions = {
 export function rangesToACS(ranges, options = {}) {
     if (!options.nucleus)
         options.nucleus = '1H';
-    let nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
-    //@ts-expect-error
-    let defaultOptions = globalOptions[nucleus];
+    const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
+    const defaultOptions = globalOptions[nucleus];
     options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
     ranges = JSON.parse(JSON.stringify(ranges));
     if (options.ascending === true) {
         ranges.sort((a, b) => {
-            let fromA = Math.min(a.from, a.to);
-            let fromB = Math.min(b.from, b.to);
+            const fromA = Math.min(a.from, a.to);
+            const fromB = Math.min(b.from, b.to);
             return fromA - fromB;
         });
     }
@@ -44,8 +43,8 @@ function formatAcs(ranges, options) {
     let acs = spectroInformation(options);
     if (acs.length === 0)
         acs = 'δ ';
-    let acsRanges = [];
-    for (let range of ranges) {
+    const acsRanges = [];
+    for (const range of ranges) {
         if (uselessKind(range.kind, options.filter))
             continue;
         pushDelta(range, acsRanges, options);
@@ -58,7 +57,7 @@ function formatAcs(ranges, options) {
     }
 }
 function spectroInformation(options) {
-    let parenthesis = [];
+    const parenthesis = [];
     let strings = `${formatNucleus(options.nucleus)} NMR`;
     if (options.solvent) {
         parenthesis.push(formatMF(options.solvent));
@@ -77,7 +76,7 @@ function spectroInformation(options) {
 function pushDelta(range, acsRanges, options) {
     let strings = '';
     let parenthesis = [];
-    let fromTo = [range.from, range.to];
+    const fromTo = [range.from, range.to];
     if (range.signals) {
         range.signals = range.signals.filter((signal) => !uselessKind(signal.kind, options.filter));
     }

package/lib-esm/ranges/rangesToACS.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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1	+ 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package/lib-esm/ranges/rangesToXY.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/signal/signalJoinCouplings.js CHANGED Viewed

@@ -11,7 +11,7 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
 /**
  * Join couplings smaller than a define tolerance.
  * The resulting coupling should be an average of the existing one.
- * If distance is specified and is not always the same this property will be removed.
+ * If pathLength is specified and is not always the same this property will be removed.
  */
 export function signalJoinCouplings(signal, options = {}) {
     const { tolerance = 0.05, ignoreDiaIDs = false } = options;
@@ -55,7 +55,7 @@ function groupJCouplings(signal, comparator, tolerance) {
             .filter((group) => group.diaIDs)
             .map((group) => group.diaIDs)
             .flat());
-        let distances = distinctValues(group.map((group) => group.distance));
+        let distances = distinctValues(group.map((group) => group.pathLength));
         let multiplicity = joinPatterns(group
             .filter((group) => group.multiplicity)
             .map((group) => group.multiplicity));
@@ -66,7 +66,7 @@ function groupJCouplings(signal, comparator, tolerance) {
         if (diaIDs.length === 1)
             newJ.diaIDs = diaIDs;
         if (distances.length === 1 && distances[0])
-            newJ.distance = distances[0];
+            newJ.pathLength = distances[0];
         if (assignment.length > 0)
             newJ.assignment = assignment;
         if (atoms.length > 0)

package/lib-esm/signal/signalJoinCouplings.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/{types → signals}/NMRSignal1D.js RENAMED Viewed

File without changes

package/lib-esm/{types → signals}/NMRSignal1D.js.map RENAMED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/~~types~~/NMRSignal1D.ts"],"names":[],"mappings":""}
1	+ {"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/signals/NMRSignal1D.ts"],"names":[],"mappings":""}

package/lib-esm/{types → signals}/jcoupling.js RENAMED Viewed

File without changes

package/lib-esm/{types → signals}/jcoupling.js.map RENAMED Viewed

	@@ -1 +1 @@
1	- {"version":3,"file":"jcoupling.js","sourceRoot":"","sources":["../../src/~~types~~/jcoupling.ts"],"names":[],"mappings":""}
1	+ {"version":3,"file":"jcoupling.js","sourceRoot":"","sources":["../../src/signals/jcoupling.ts"],"names":[],"mappings":""}

package/lib-esm/signals/signalsJoin.js CHANGED Viewed

@@ -3,8 +3,8 @@ import sum from 'ml-array-sum';
 import { signalJoinCouplings } from '../signal/signalJoinCouplings';
 const localeCompare = (a, b) => a.localeCompare(b);
 const localeCompareJcouplingKeys = (a, b) => {
-    const aa = `${a.diaIDs.join(' ')}${a.distance}`;
-    const bb = `${b.diaIDs.join(' ')}${b.distance}`;
+    const aa = `${a.diaIDs.join(' ')}${a.pathLength}`;
+    const bb = `${b.diaIDs.join(' ')}${b.pathLength}`;
     return localeCompare(aa, bb);
 };
 function checkForMandatory(signals) {
@@ -16,8 +16,8 @@ function checkForMandatory(signals) {
         for (const jcoupling of signal.js) {
             if (!jcoupling.diaIDs)
                 throw new Error('there is not diaIDs');
-            if (!jcoupling.distance)
-                throw new Error('there is not distance');
+            if (!jcoupling.pathLength)
+                throw new Error('there is not pathLength');
         }
     }
 }
@@ -35,7 +35,7 @@ export function signalsJoin(signals, options = {}) {
         signal.js = signal.js.sort(localeCompareJcouplingKeys);
         const keyDiaIDs = signal.diaIDs.join(' ');
         let id = `${keyDiaIDs} ${signal.js
-            .map((j) => `${j.diaIDs.join(' ')} ${j.distance}`)
+            .map((j) => `${j.diaIDs.join(' ')} ${j.pathLength}`)
             .sort(localeCompare)
             .join(' ')}`;
         if (!groupedSignals[id]) {
@@ -46,13 +46,13 @@ export function signalsJoin(signals, options = {}) {
     // for each group we need to combine assignments and average couplings
     let newSignals = [];
     Object.values(groupedSignals).forEach((group) => {
-        // joining couplings only if diaID and distance are equal
+        // joining couplings only if diaID and pathLength are equal
         let js = [];
         for (let i = 0; i < group[0].js.length; i++) {
             const coupling = group[0].js[i];
             js.push({
                 diaIDs: coupling.diaIDs,
-                distance: coupling.distance,
+                pathLength: coupling.pathLength,
                 multiplicity: coupling.multiplicity,
                 coupling: mean(group.map((item) => item.js[i].coupling)),
             });

package/lib-esm/signals/signalsJoin.js.map CHANGED Viewed

	@@ -1 +1 @@
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package/lib-esm/signals/signalsToRanges.js.map CHANGED Viewed

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package/lib-esm/signals/simulation/simulate1D.js CHANGED Viewed

@@ -63,7 +63,8 @@ spinSystem, options = {}) {
         else {
             const hamiltonian = getHamiltonian(chemicalShifts, spinSystem.couplingConstants, multiplicity, spinSystem.connectivity, clusterFake);
             const hamSize = hamiltonian.rows;
-            //@ts-expect-error
+            // TODO: add support for sparse matrix in matrix types.
+            // @ts-expect-error sparse matrix not supported
             const evd = new EVD(hamiltonian);
             const V = evd.eigenvectorMatrix;
             const diagB = evd.realEigenvalues;