nmr-processing 6.0.0 → 6.0.1
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.
- 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/createMapPossibleAssignments.d.ts +1 -1
- package/lib/databases/DatabaseNMREntry.d.ts +1 -1
- package/lib/index.d.ts +8 -9
- 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-esm/types → lib/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/jAnalyzer.d.ts +2 -2
- package/lib/peaks/util/joinRanges.d.ts +1 -1
- package/lib/peaks/util/peakOptimizer.d.ts +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.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.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/getPredictions.d.ts +1 -1
- package/lib/prediction/utils/predict2D.d.ts +2 -2
- package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
- package/lib/ranges/rangesToACS.d.ts +1 -1
- package/lib/ranges/rangesToXY.d.ts +1 -1
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signal/signalJoinCouplings.d.ts +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 +0 -0
- 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 +3 -3
- 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/splitSpinSystem.d.ts +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/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/xyAutoRangesPicking.d.ts +2 -2
- package/lib/xy/xyAutoRangesPicking.js.map +1 -1
- package/lib/{types → xyz}/NMRSignal2D.d.ts +0 -1
- package/lib/{types → xyz}/NMRSignal2D.js +0 -0
- package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
- package/lib/{types → xyz}/NMRZone.d.ts +0 -0
- package/lib/{types → xyz}/NMRZone.js +0 -0
- package/lib/{types → xyz}/NMRZone.js.map +1 -1
- package/lib/xyz/xyzAutoZonesPicking.d.ts +2 -2
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
- package/lib/xyz/xyzJResAnalyzer.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/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/types → lib-esm/peaks}/NMRPeak1D.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.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.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.map +1 -1
- package/lib-esm/{types → prediction}/prediction1D.js +0 -0
- package/lib-esm/prediction/prediction1D.js.map +1 -0
- package/lib-esm/ranges/rangesToXY.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.map +1 -1
- package/lib-esm/signals/signalsToRanges.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/{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/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +10 -10
- package/src/assignment/get13CAssignments.ts +1 -1
- package/src/assignment/get1HAssignments.ts +2 -2
- package/src/{types → assignment}/nmrAssigment.ts +2 -2
- package/src/assignment/utils/createMapPossibleAssignments.ts +1 -1
- package/src/databases/DatabaseNMREntry.ts +1 -1
- package/src/index.ts +8 -9
- 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} +0 -0
- package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +0 -0
- 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} +0 -0
- package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
- package/src/{types/modules/nmr-parser.ts → nmr-parser.d.ts} +0 -0
- package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +0 -0
- 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/jAnalyzer.ts +2 -2
- package/src/peaks/util/joinRanges.ts +1 -1
- package/src/peaks/util/peakOptimizer.ts +1 -1
- package/src/{types → prediction}/dataStructure.ts +0 -0
- package/src/prediction/predictAll.ts +1 -2
- 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 +1 -2
- package/src/prediction/predictProton.ts +3 -2
- package/src/{types → prediction}/prediction1D.ts +2 -2
- package/src/prediction/utils/fetchPrediction.ts +1 -1
- package/src/prediction/utils/getPredictions.ts +1 -1
- package/src/prediction/utils/predict2D.ts +4 -4
- package/src/prediction/utils/queryByHOSE.ts +1 -1
- package/src/ranges/rangesToACS.ts +2 -2
- package/src/ranges/rangesToXY.ts +3 -3
- package/src/signal/signalJoinCouplings.ts +3 -3
- 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 +0 -0
- package/src/signals/signals2DToZ.ts +1 -1
- package/src/signals/signalsJoin.ts +4 -3
- package/src/signals/signalsToRanges.ts +4 -3
- package/src/signals/signalsToXY.ts +3 -3
- package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
- package/src/signals/simulation/simulate1D.ts +1 -1
- package/src/signals/simulation/splitSpinSystem.ts +1 -1
- package/src/{types → signals}/spinSystem.ts +0 -0
- package/src/{types → utilities}/MakeMandatory.ts +0 -0
- 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/xyAutoRangesPicking.ts +3 -2
- package/src/{types → xyz}/NMRSignal2D.ts +0 -2
- package/src/{types → xyz}/NMRZone.ts +0 -0
- package/src/xyz/xyzAutoZonesPicking.ts +4 -3
- package/src/xyz/xyzJResAnalyzer.ts +3 -2
- package/lib/types/MakeMandatory.js.map +0 -1
- 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/modules/nmr-parser.d.ts +0 -11
- package/lib/types/modules/nmr-parser.js +0 -2
- package/lib/types/modules/nmr-parser.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-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/modules/nmr-parser.js +0 -2
- package/lib-esm/types/modules/nmr-parser.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/src/types/XYNumberArray.ts +0 -4
- package/src/types/prediction2D.ts +0 -0
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import type { DataXY } from 'cheminfo-types';
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import type { OptionsPeaksFilterImpurities } from '../peaks/peaksFilterImpurities';
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import { OptionsPeaksToRanges } from '../peaks/peaksToRanges';
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import type { XYNumberArray } from '../types/XYNumberArray';
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import type { OptionsXYAutoPeaksPicking } from './xyAutoPeaksPicking';
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interface OptionsXYAutoRangesPicking {
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peakPicking?: OptionsXYAutoPeaksPicking;
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/**
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* Detect peaks, optimize parameters and compile multiplicity if required.
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*/
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export declare function xyAutoRangesPicking(data:
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export declare function xyAutoRangesPicking(data: DataXY, options?: OptionsXYAutoRangesPicking): import("./NMRRange").NMRRange[];
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export {};
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{"version":3,"file":"xyAutoRangesPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoRangesPicking.ts"],"names":[],"mappings":";;;
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{"version":3,"file":"xyAutoRangesPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoRangesPicking.ts"],"names":[],"mappings":";;;AAEA,0EAAuE;AAEvE,0DAA6E;AAE7E,6DAA0D;AAS1D;;GAEG;AACH,SAAgB,mBAAmB,CACjC,IAAY,EACZ,UAAsC,EAAE;IAExC,IAAI,KAAK,GAAG,IAAA,uCAAkB,EAAC,IAAI,EAAE,OAAO,CAAC,WAAW,CAAC,CAAC;IAC1D,KAAK,GAAG,IAAA,6CAAqB,EAAC,KAAK,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IACzD,OAAO,IAAA,6BAAa,EAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,MAAM,CAAC,CAAC;AACpD,CAAC;AAPD,kDAOC"}
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{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/
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{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/xyz/NMRSignal2D.ts"],"names":[],"mappings":""}
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{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/
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{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/xyz/NMRZone.ts"],"names":[],"mappings":""}
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maxY: number;
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}
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export interface
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export interface XYZAutoZonesPickingOptions {
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/**
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* max number of points in any dimension to pad the input data, this is needed to avoid lost peaks when the input matrix is too small.
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}
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export declare function xyzAutoZonesPicking(spectraData: Data2D, options:
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export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): NMRZone[];
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/**
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* This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
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* of many 2D-peaks, and it has some additional information related to the NMR spectrum.
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{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;AAAA,yCAAmC;AACnC,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAGpD,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;
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+
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|
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@@ -1,5 +1,5 @@
|
|
|
1
1
|
import type { JAxisKeys } from '../peaks/util/jAnalyzer';
|
|
2
|
-
import type { NMRSignal2D } from '
|
|
2
|
+
import type { NMRSignal2D } from './NMRSignal2D';
|
|
3
3
|
interface CompilePatternOptions {
|
|
4
4
|
observedFrequencies?: number[] | Float64Array;
|
|
5
5
|
tolerances?: number[] | Float64Array;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":";;;;;;AACA,gFAAoD;AAGpD,wEAAgD;
|
|
1
|
+
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{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":"
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{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAGhD,OAAO,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AA+C9C,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,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,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"}
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@@ -1 +1 @@
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1
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{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"
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{"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"}
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@@ -1 +1 @@
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{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,QAAQ,MAAM,WAAW,CAAC;AAEjC,OAAO,EACL,iCAAiC,EACjC,qBAAqB,EACrB,wBAAwB,GACzB,MAAM,mBAAmB,CAAC;
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1
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{"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/prediction/prediction1D.ts"],"names":[],"mappings":""}
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1
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{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":"AACA,OAAO,mBAAmB,MAAM,0BAA0B,CAAC;AAE3D,OAAO,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;
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1
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{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/
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{"version":3,"file":"NMRRange.js","sourceRoot":"","sources":["../../src/xy/NMRRange.ts"],"names":[],"mappings":""}
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{"version":3,"file":"NMRZone.js","sourceRoot":"","sources":["../../src/xyz/NMRZone.ts"],"names":[],"mappings":""}
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|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "6.0.
|
|
3
|
+
"version": "6.0.1",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -51,20 +51,20 @@
|
|
|
51
51
|
"devDependencies": {
|
|
52
52
|
"@types/jest": "^27.0.3",
|
|
53
53
|
"cheminfo-build": "^1.1.11",
|
|
54
|
-
"cheminfo-types": "^0.
|
|
55
|
-
"eslint": "^8.
|
|
54
|
+
"cheminfo-types": "^0.9.1",
|
|
55
|
+
"eslint": "^8.4.1",
|
|
56
56
|
"eslint-config-cheminfo-typescript": "^10.2.4",
|
|
57
57
|
"esm": "^3.2.25",
|
|
58
|
-
"jest": "^27.4.
|
|
58
|
+
"jest": "^27.4.5",
|
|
59
59
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
60
60
|
"md5": "^2.3.0",
|
|
61
61
|
"ml-array-median": "^1.1.5",
|
|
62
62
|
"nmr-xy-testdata": "^0.2.1",
|
|
63
63
|
"openchemlib": "^7.4.3",
|
|
64
|
-
"prettier": "^2.5.
|
|
64
|
+
"prettier": "^2.5.1",
|
|
65
65
|
"rimraf": "^3.0.2",
|
|
66
|
-
"ts-jest": "^27.
|
|
67
|
-
"typescript": "^4.5.
|
|
66
|
+
"ts-jest": "^27.1.1",
|
|
67
|
+
"typescript": "^4.5.4"
|
|
68
68
|
},
|
|
69
69
|
"dependencies": {
|
|
70
70
|
"assign-deep": "^1.0.1",
|
|
@@ -76,7 +76,7 @@
|
|
|
76
76
|
"ml-array-rescale": "^1.3.6",
|
|
77
77
|
"ml-array-sequential-fill": "^1.1.7",
|
|
78
78
|
"ml-array-sum": "^1.1.5",
|
|
79
|
-
"ml-gsd": "^9.0.
|
|
79
|
+
"ml-gsd": "^9.0.4",
|
|
80
80
|
"ml-hclust": "^3.1.0",
|
|
81
81
|
"ml-levenberg-marquardt": "^3.1.1",
|
|
82
82
|
"ml-matrix": "^6.8.2",
|
|
@@ -85,9 +85,9 @@
|
|
|
85
85
|
"ml-peak-shape-generator": "^4.0.1",
|
|
86
86
|
"ml-simple-clustering": "^0.1.0",
|
|
87
87
|
"ml-sparse-matrix": "^2.1.0",
|
|
88
|
-
"ml-spectra-processing": "^
|
|
88
|
+
"ml-spectra-processing": "^7.0.0",
|
|
89
89
|
"ml-tree-set": "^0.1.1",
|
|
90
|
-
"openchemlib-utils": "^1.
|
|
90
|
+
"openchemlib-utils": "^1.8.0",
|
|
91
91
|
"spectrum-generator": "^6.0.2"
|
|
92
92
|
}
|
|
93
93
|
}
|
|
@@ -6,8 +6,8 @@ import {
|
|
|
6
6
|
predictProton,
|
|
7
7
|
PredictProtonOptions,
|
|
8
8
|
} from '../prediction/predictProton';
|
|
9
|
-
import {
|
|
10
|
-
import
|
|
9
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
10
|
+
import { MakeMandatory } from '../utilities/MakeMandatory';
|
|
11
11
|
|
|
12
12
|
import { buildAssignments, RestrictionByCS } from './utils/buildAssignments';
|
|
13
13
|
import generateID from './utils/generateID';
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { Molecule } from 'openchemlib';
|
|
2
2
|
|
|
3
|
-
import type { NMRRange } from '
|
|
4
|
-
import type { NMRZone } from '
|
|
3
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
4
|
+
import type { NMRZone } from '../xyz/NMRZone';
|
|
5
5
|
|
|
6
6
|
export interface NMRAssignmentType {
|
|
7
7
|
/**
|