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.
- 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
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{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAG3B,wDAAqD;AACrD,gEAA6D;AAkBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,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,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAClD,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;AAxCD,sCAwCC;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,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,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,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,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"}
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import type { Molecule } from 'openchemlib';
|
|
2
|
-
import type {
|
|
3
|
-
import type {
|
|
2
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
3
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
4
4
|
export interface Prediction1D {
|
|
5
5
|
molfile: string;
|
|
6
6
|
diaIDs: string[];
|
|
File without changes
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/prediction/prediction1D.ts"],"names":[],"mappings":""}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
/// <reference path="../../../src/
|
|
1
|
+
/// <reference path="../../../src/openchemlib.d.ts" />
|
|
2
2
|
import type { Molecule } from 'openchemlib';
|
|
3
3
|
import type { GroupDiastereotopicAtomIDs } from 'openchemlib-utils';
|
|
4
4
|
export interface GroupDiaIDsWithHose extends GroupDiastereotopicAtomIDs {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,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,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,
|
|
1
|
+
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,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,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,mDAA+B,EAAC,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,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;QACnD,aAAa;KACd,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,gDAwCC"}
|
|
@@ -6,7 +6,7 @@ const nucleusMap = {
|
|
|
6
6
|
c: '13C',
|
|
7
7
|
};
|
|
8
8
|
function getNuclei(input) {
|
|
9
|
-
return Object.values(input).map((e) =>
|
|
9
|
+
return Object.values(input).map((e) => nucleusMap[e.toLowerCase()]);
|
|
10
10
|
}
|
|
11
11
|
exports.getNuclei = getNuclei;
|
|
12
12
|
//# sourceMappingURL=getNuclei.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,
|
|
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"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import type { Molecule } from
|
|
2
|
-
import type { Prediction1D } from
|
|
1
|
+
import type { Molecule } from 'openchemlib';
|
|
2
|
+
import type { Prediction1D } from '../prediction1D';
|
|
3
3
|
import type { Predictions, PredictOptions, Predictors } from './predict2D';
|
|
4
4
|
export declare function getPredictions(key: string, molecule: Molecule, predictOptions: PredictOptions, predictor?: Predictors, predictions?: Predictions): Promise<Prediction1D | undefined>;
|
|
@@ -3,7 +3,7 @@ Object.defineProperty(exports, "__esModule", { value: true });
|
|
|
3
3
|
exports.getPredictions = void 0;
|
|
4
4
|
async function getPredictions(key, molecule, predictOptions, predictor, predictions) {
|
|
5
5
|
let prediction;
|
|
6
|
-
if (predictions
|
|
6
|
+
if (predictions === null || predictions === void 0 ? void 0 : predictions[key]) {
|
|
7
7
|
prediction = predictions[key];
|
|
8
8
|
}
|
|
9
9
|
else if (predictor) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":";;;AAMO,KAAK,UAAU,cAAc,CAClC,GAAW,EACX,QAAkB,EAClB,cAA8B,EAC9B,SAAsB,EACtB,WAAyB;IAEzB,IAAI,UAAoC,CAAC;IACzC,IAAI,WAAW,
|
|
1
|
+
{"version":3,"file":"getPredictions.js","sourceRoot":"","sources":["../../../src/prediction/utils/getPredictions.ts"],"names":[],"mappings":";;;AAMO,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;AAjBD,wCAiBC"}
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
import { Molecule } from 'openchemlib';
|
|
2
|
-
import type { NMRSignal2D } from '../../
|
|
3
|
-
import type { Prediction1D } from '../../types/prediction1D';
|
|
2
|
+
import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
|
|
4
3
|
import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
|
|
5
4
|
import type { PredictProton, PredictProtonOptions } from '../predictProton';
|
|
5
|
+
import type { Prediction1D } from '../prediction1D';
|
|
6
6
|
/**
|
|
7
7
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
8
8
|
* @returns {object} - object with molfile, diaIDs, 2D signals and zones.
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,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,
|
|
1
|
+
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,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;AAxCD,kCAwCC"}
|
|
@@ -26,15 +26,14 @@ const globalOptions = {
|
|
|
26
26
|
function rangesToACS(ranges, options = {}) {
|
|
27
27
|
if (!options.nucleus)
|
|
28
28
|
options.nucleus = '1H';
|
|
29
|
-
|
|
30
|
-
|
|
31
|
-
let defaultOptions = globalOptions[nucleus];
|
|
29
|
+
const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
|
|
30
|
+
const defaultOptions = globalOptions[nucleus];
|
|
32
31
|
options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
|
|
33
32
|
ranges = JSON.parse(JSON.stringify(ranges));
|
|
34
33
|
if (options.ascending === true) {
|
|
35
34
|
ranges.sort((a, b) => {
|
|
36
|
-
|
|
37
|
-
|
|
35
|
+
const fromA = Math.min(a.from, a.to);
|
|
36
|
+
const fromB = Math.min(b.from, b.to);
|
|
38
37
|
return fromA - fromB;
|
|
39
38
|
});
|
|
40
39
|
}
|
|
@@ -48,8 +47,8 @@ function formatAcs(ranges, options) {
|
|
|
48
47
|
let acs = spectroInformation(options);
|
|
49
48
|
if (acs.length === 0)
|
|
50
49
|
acs = 'δ ';
|
|
51
|
-
|
|
52
|
-
for (
|
|
50
|
+
const acsRanges = [];
|
|
51
|
+
for (const range of ranges) {
|
|
53
52
|
if (uselessKind(range.kind, options.filter))
|
|
54
53
|
continue;
|
|
55
54
|
pushDelta(range, acsRanges, options);
|
|
@@ -62,7 +61,7 @@ function formatAcs(ranges, options) {
|
|
|
62
61
|
}
|
|
63
62
|
}
|
|
64
63
|
function spectroInformation(options) {
|
|
65
|
-
|
|
64
|
+
const parenthesis = [];
|
|
66
65
|
let strings = `${formatNucleus(options.nucleus)} NMR`;
|
|
67
66
|
if (options.solvent) {
|
|
68
67
|
parenthesis.push(formatMF(options.solvent));
|
|
@@ -81,7 +80,7 @@ function spectroInformation(options) {
|
|
|
81
80
|
function pushDelta(range, acsRanges, options) {
|
|
82
81
|
let strings = '';
|
|
83
82
|
let parenthesis = [];
|
|
84
|
-
|
|
83
|
+
const fromTo = [range.from, range.to];
|
|
85
84
|
if (range.signals) {
|
|
86
85
|
range.signals = range.signals.filter((signal) => !uselessKind(signal.kind, options.filter));
|
|
87
86
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;AAAA,uEAAoE;AACpE,mFAAgF;AAIhF,MAAM,aAAa,
|
|
1
|
+
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@@ -1 +1 @@
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1
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-
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1
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+
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@@ -1,4 +1,4 @@
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1
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-
import type { NMRSignal1D } from '../
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1
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+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
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2
2
|
export interface SignalJoinCouplingsOptions {
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3
3
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/**
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4
4
|
* tolerance to merge the couplings
|
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@@ -14,6 +14,6 @@ export interface SignalJoinCouplingsOptions {
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14
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/**
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15
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|
* Join couplings smaller than a define tolerance.
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16
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* The resulting coupling should be an average of the existing one.
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-
* If
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17
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+
* If pathLength is specified and is not always the same this property will be removed.
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18
18
|
*/
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19
19
|
export declare function signalJoinCouplings(signal: NMRSignal1D, options?: SignalJoinCouplingsOptions): NMRSignal1D;
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@@ -17,7 +17,7 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
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17
17
|
/**
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18
18
|
* Join couplings smaller than a define tolerance.
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19
19
|
* The resulting coupling should be an average of the existing one.
|
|
20
|
-
* If
|
|
20
|
+
* If pathLength is specified and is not always the same this property will be removed.
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21
21
|
*/
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22
22
|
function signalJoinCouplings(signal, options = {}) {
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23
23
|
const { tolerance = 0.05, ignoreDiaIDs = false } = options;
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@@ -62,7 +62,7 @@ function groupJCouplings(signal, comparator, tolerance) {
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62
62
|
.filter((group) => group.diaIDs)
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63
63
|
.map((group) => group.diaIDs)
|
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64
64
|
.flat());
|
|
65
|
-
let distances = distinctValues(group.map((group) => group.
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65
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+
let distances = distinctValues(group.map((group) => group.pathLength));
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66
66
|
let multiplicity = (0, joinPatterns_1.joinPatterns)(group
|
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67
67
|
.filter((group) => group.multiplicity)
|
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68
68
|
.map((group) => group.multiplicity));
|
|
@@ -73,7 +73,7 @@ function groupJCouplings(signal, comparator, tolerance) {
|
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|
73
73
|
if (diaIDs.length === 1)
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74
74
|
newJ.diaIDs = diaIDs;
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75
75
|
if (distances.length === 1 && distances[0])
|
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76
|
-
newJ.
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76
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+
newJ.pathLength = distances[0];
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77
77
|
if (assignment.length > 0)
|
|
78
78
|
newJ.assignment = assignment;
|
|
79
79
|
if (atoms.length > 0)
|
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@@ -1 +1 @@
|
|
|
1
|
-
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|
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1
|
+
{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":";;;;;;AAAA,gEAA+B;AAK/B,4DAAyD;AAqBzD,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,SAAgB,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAfD,kDAeC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,UAAU,GAAG,cAAc,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,IAAI,MAAM,GAAG,cAAc,CACzB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAa,CACvC,CAAC;QAEd,IAAI,YAAY,GAAG,IAAA,2BAAY,EAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,CAClD,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QAC3E,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}
|
|
File without changes
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/
|
|
1
|
+
{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/signals/NMRSignal1D.ts"],"names":[],"mappings":""}
|
|
File without changes
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"jcoupling.js","sourceRoot":"","sources":["../../src/
|
|
1
|
+
{"version":3,"file":"jcoupling.js","sourceRoot":"","sources":["../../src/signals/jcoupling.ts"],"names":[],"mappings":""}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import type { XYNumber } from 'spectrum-generator';
|
|
2
|
-
import type { NMRSignal2D } from '../
|
|
2
|
+
import type { NMRSignal2D } from '../xyz/NMRSignal2D';
|
|
3
3
|
interface Signals2DToZOptions {
|
|
4
4
|
/**
|
|
5
5
|
* lower limit in the spectrum, if it is a number the value will be defined for both axes
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import type { SignalJoinCouplingsOptions } from '../signal/signalJoinCouplings';
|
|
2
|
-
import type { MakeMandatory } from '../
|
|
3
|
-
import type { NMRSignal1D } from '
|
|
4
|
-
import type { Jcoupling } from '
|
|
2
|
+
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
3
|
+
import type { NMRSignal1D } from './NMRSignal1D';
|
|
4
|
+
import type { Jcoupling } from './jcoupling';
|
|
5
5
|
export interface SignalsJoinOptions {
|
|
6
6
|
/**
|
|
7
7
|
* options for signalJoinCouplings
|
|
@@ -9,7 +9,7 @@ export interface SignalsJoinOptions {
|
|
|
9
9
|
*/
|
|
10
10
|
joinCouplings?: SignalJoinCouplingsOptions;
|
|
11
11
|
}
|
|
12
|
-
declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | '
|
|
12
|
+
declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'pathLength'>;
|
|
13
13
|
declare type Signal1DWidthDiaID = MakeMandatory<NMRSignal1D, 'diaIDs'>;
|
|
14
14
|
declare type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthDiaID, 'js'> & {
|
|
15
15
|
js: JcouplingFromPrediction[];
|
|
@@ -9,8 +9,8 @@ const ml_array_sum_1 = __importDefault(require("ml-array-sum"));
|
|
|
9
9
|
const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
|
|
10
10
|
const localeCompare = (a, b) => a.localeCompare(b);
|
|
11
11
|
const localeCompareJcouplingKeys = (a, b) => {
|
|
12
|
-
const aa = `${a.diaIDs.join(' ')}${a.
|
|
13
|
-
const bb = `${b.diaIDs.join(' ')}${b.
|
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12
|
+
const aa = `${a.diaIDs.join(' ')}${a.pathLength}`;
|
|
13
|
+
const bb = `${b.diaIDs.join(' ')}${b.pathLength}`;
|
|
14
14
|
return localeCompare(aa, bb);
|
|
15
15
|
};
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|
16
16
|
function checkForMandatory(signals) {
|
|
@@ -22,8 +22,8 @@ function checkForMandatory(signals) {
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|
22
22
|
for (const jcoupling of signal.js) {
|
|
23
23
|
if (!jcoupling.diaIDs)
|
|
24
24
|
throw new Error('there is not diaIDs');
|
|
25
|
-
if (!jcoupling.
|
|
26
|
-
throw new Error('there is not
|
|
25
|
+
if (!jcoupling.pathLength)
|
|
26
|
+
throw new Error('there is not pathLength');
|
|
27
27
|
}
|
|
28
28
|
}
|
|
29
29
|
}
|
|
@@ -41,7 +41,7 @@ function signalsJoin(signals, options = {}) {
|
|
|
41
41
|
signal.js = signal.js.sort(localeCompareJcouplingKeys);
|
|
42
42
|
const keyDiaIDs = signal.diaIDs.join(' ');
|
|
43
43
|
let id = `${keyDiaIDs} ${signal.js
|
|
44
|
-
.map((j) => `${j.diaIDs.join(' ')} ${j.
|
|
44
|
+
.map((j) => `${j.diaIDs.join(' ')} ${j.pathLength}`)
|
|
45
45
|
.sort(localeCompare)
|
|
46
46
|
.join(' ')}`;
|
|
47
47
|
if (!groupedSignals[id]) {
|
|
@@ -52,13 +52,13 @@ function signalsJoin(signals, options = {}) {
|
|
|
52
52
|
// for each group we need to combine assignments and average couplings
|
|
53
53
|
let newSignals = [];
|
|
54
54
|
Object.values(groupedSignals).forEach((group) => {
|
|
55
|
-
// joining couplings only if diaID and
|
|
55
|
+
// joining couplings only if diaID and pathLength are equal
|
|
56
56
|
let js = [];
|
|
57
57
|
for (let i = 0; i < group[0].js.length; i++) {
|
|
58
58
|
const coupling = group[0].js[i];
|
|
59
59
|
js.push({
|
|
60
60
|
diaIDs: coupling.diaIDs,
|
|
61
|
-
|
|
61
|
+
pathLength: coupling.pathLength,
|
|
62
62
|
multiplicity: coupling.multiplicity,
|
|
63
63
|
coupling: (0, ml_array_mean_1.default)(group.map((item) => item.js[i].coupling)),
|
|
64
64
|
});
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAiC;AACjC,gEAA+B;AAE/B,uEAAoE;
|
|
1
|
+
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAiC;AACjC,gEAA+B;AAE/B,uEAAoE;AAwBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AACF,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;QAC3D,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;YAC9D,IAAI,CAAC,SAAS,CAAC,UAAU;gBAAE,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;SACvE;KACF;AACH,CAAC;AACD;;GAEG;AACH,SAAgB,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACvC,MAAM,EAAE,SAAS,EAAE,YAAY,EAAE,GAAG,aAAa,CAAC;IAClD,0BAA0B;IAE1B,MAAM,WAAW,GAA8B,IAAI,CAAC,KAAK,CACvD,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACxB,CAAC;IAEF,MAAM,cAAc,GAAmD,EAAE,CAAC;IAE1E,KAAK,IAAI,MAAM,IAAI,WAAW,EAAE;QAC9B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,0BAA0B,CAAC,CAAC;QACvD,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC1C,IAAI,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aAC/B,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,UAAU,EAAE,CACxE;aACA,IAAI,CAAC,aAAa,CAAC;aACnB,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QACf,IAAI,CAAC,cAAc,CAAC,EAAE,CAAC,EAAE;YACvB,cAAc,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC;SACzB;QACD,cAAc,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACjC;IACD,sEAAsE;IACtE,IAAI,UAAU,GAA8B,EAAE,CAAC;IAC/C,MAAM,CAAC,MAAM,CAAC,cAAc,CAAC,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;QAC9C,2DAA2D;QAC3D,IAAI,EAAE,GAA8B,EAAE,CAAC;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,MAAM,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;YAChC,EAAE,CAAC,IAAI,CAAC;gBACN,MAAM,EAAE,QAAQ,CAAC,MAAM;gBACvB,UAAU,EAAE,QAAQ,CAAC,UAAU;gBAC/B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aACzD,CAAC,CAAC;SACJ;QACD,IAAI,MAAM,GAA4B;YACpC,OAAO,EAAE,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACpD,KAAK,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC5C,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM;YACvB,KAAK,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC,CAAC,IAAI,EAAE;YACnD,EAAE;SACH,CAAC;QAEF,MAAM,UAAU,GAAG,KAAK;aACrB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,UAAU,CAAC;aAC9B,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;aACtB,IAAI,CAAC,GAAG,CAAC,CAAC;QAEb,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,MAAM,CAAC,UAAU,GAAG,UAAU,CAAC;QAE1D,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAC1B,CAAC,CAAC,CAAC;IAEH,UAAU,GAAG,UAAU;SACpB,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QACd,IAAI,SAAS,GAAG,IAAA,yCAAmB,EAAC,MAAM,EAAE;YAC1C,SAAS;YACT,YAAY;SACb,CAA4B,CAAC;QAC9B,IAAI,SAAS,CAAC,EAAE,EAAE;YAChB,SAAS,CAAC,YAAY,GAAG,SAAS,CAAC,EAAE,CAAC,MAAM,CAC1C,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;gBAC1B,OAAO,GAAG,YAAY,GAAG,SAAS,CAAC,YAAY,EAAE,CAAC;YACpD,CAAC,EACD,EAAE,CACH,CAAC;SACH;QACD,OAAO,SAAS,CAAC;IACnB,CAAC,CAAC;SACD,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;IAErC,OAAO,UAAU,CAAC;AACpB,CAAC;AAhFD,kCAgFC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import type { NMRRange } from '../
|
|
2
|
-
import type { NMRSignal1D } from '
|
|
1
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
2
|
+
import type { NMRSignal1D } from './NMRSignal1D';
|
|
3
3
|
interface SignalsToRangesOptions {
|
|
4
4
|
/**
|
|
5
5
|
* minimal artificial width of a signal in ppm
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToRanges.js","sourceRoot":"","sources":["../../src/signals/signalsToRanges.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"signalsToRanges.js","sourceRoot":"","sources":["../../src/signals/signalsToRanges.ts"],"names":[],"mappings":";;;AACA,kEAA+D;AA2B/D,SAAS,YAAY,CACnB,OAAsB;IAEtB,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,SAAgB,eAAe,CAC7B,OAAsB,EACtB,UAAkC,EAAE;IAEpC,YAAY,CAAC,OAAO,CAAC,CAAC;IAEtB,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAEtD,IAAI,OAAO,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC;QACrC,QAAQ,EAAE,MAAM;KACjB,CAAC,CAAoB,CAAC;IAEvB,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,EAAE;QACzB,MAAM,MAAM,GAAG,IAAA,iCAAe,EAAC,MAAM,CAAC,QAAQ,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC;QAC1E,MAAM,CAAC,IAAI,GAAG,MAAM,CAAC,IAAI,CAAC;QAC1B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;IACxB,CAAC,CAAC,CAAC;IAEH,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC,OAAO,EAAE,OAAO,EAAE,EAAE,CAAC,OAAO,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE1E,IAAI,MAAM,GAAG,EAAE,CAAC;IAChB,IAAI,KAAK,GAAG,EAAoB,CAAC;IACjC,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,IAAI,KAAK,CAAC,IAAI,KAAK,SAAS,IAAI,MAAM,CAAC,IAAI,GAAG,KAAK,CAAC,EAAE,EAAE;YACtD,KAAK,GAAG;gBACN,IAAI,EAAE,MAAM,CAAC,IAAI;gBACjB,EAAE,EAAE,MAAM,CAAC,EAAE;gBACb,WAAW,EAAE,MAAM,CAAC,QAAQ,CAAC,OAAO;gBACpC,OAAO,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC;aAC3B,CAAC;YACF,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;SACpB;aAAM;YACL,KAAK,CAAC,WAAW,IAAI,MAAM,CAAC,QAAQ,CAAC,OAAO,CAAC;YAC7C,IAAI,MAAM,CAAC,EAAE,GAAG,KAAK,CAAC,EAAE;gBAAE,KAAK,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;YAC/C,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC;SACrC;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAtCD,0CAsCC"}
|
|
@@ -1,3 +1,3 @@
|
|
|
1
|
-
import type { NMRSignal1D } from '
|
|
2
|
-
import type { SpinSystem } from '
|
|
1
|
+
import type { NMRSignal1D } from '../NMRSignal1D';
|
|
2
|
+
import type { SpinSystem } from '../spinSystem';
|
|
3
3
|
export declare function signalsToSpinSystem(signals: NMRSignal1D[]): SpinSystem;
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import { DataXY } from 'cheminfo-types';
|
|
2
2
|
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
3
|
-
import type { SpinSystem } from '
|
|
3
|
+
import type { SpinSystem } from '../spinSystem';
|
|
4
4
|
interface Simulate1DOptions {
|
|
5
5
|
/**
|
|
6
6
|
* The linewidth of the output spectrum, expresed in Hz.
|
|
@@ -68,7 +68,8 @@ spinSystem, options = {}) {
|
|
|
68
68
|
else {
|
|
69
69
|
const hamiltonian = getHamiltonian(chemicalShifts, spinSystem.couplingConstants, multiplicity, spinSystem.connectivity, clusterFake);
|
|
70
70
|
const hamSize = hamiltonian.rows;
|
|
71
|
-
|
|
71
|
+
// TODO: add support for sparse matrix in matrix types.
|
|
72
|
+
// @ts-expect-error sparse matrix not supported
|
|
72
73
|
const evd = new ml_matrix_1.EVD(hamiltonian);
|
|
73
74
|
const V = evd.eigenvectorMatrix;
|
|
74
75
|
const diagB = evd.realEigenvalues;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
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