nmr-processing 9.8.1 → 9.9.0
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 +1 -1
- package/lib/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/get1HAssignments.js +1 -1
- package/lib/assignment/get1HAssignments.js.map +1 -1
- package/lib/assignment/getAssignments.js +1 -1
- package/lib/assignment/getAssignments.js.map +1 -1
- package/lib/assignment/utils/generalAssignment/buildAssignments.d.ts +1 -1
- package/lib/datum/Filters.js +2 -2
- package/lib/datum/Filters.js.map +1 -1
- package/lib/datum/data1d/utils/getShiftX.js +1 -2
- package/lib/datum/data1d/utils/getShiftX.js.map +1 -1
- package/lib/datum/data2d/filter2d/fftDimension1.d.ts +1 -1
- package/lib/datum/data2d/filter2d/fftDimension1.js +1 -2
- package/lib/datum/data2d/filter2d/fftDimension1.js.map +1 -1
- package/lib/datum/data2d/filter2d/fftDimension2.d.ts +1 -1
- package/lib/datum/data2d/filter2d/fftDimension2.js +1 -1
- package/lib/datum/data2d/filter2d/fftDimension2.js.map +1 -1
- package/lib/datum/data2d/filter2d/shiftX.d.ts +6 -7
- package/lib/datum/data2d/filter2d/shiftX.js +8 -10
- package/lib/datum/data2d/filter2d/shiftX.js.map +1 -1
- package/lib/datum/data2d/filter2d/shiftY.d.ts +6 -7
- package/lib/datum/data2d/filter2d/shiftY.js +8 -10
- package/lib/datum/data2d/filter2d/shiftY.js.map +1 -1
- package/lib/prediction/Prediction2D.d.ts +1 -1
- package/lib/prediction/predictAll.js +10 -10
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictCOSY.d.ts +1 -1
- package/lib/prediction/predictHMBC.d.ts +1 -1
- package/lib/prediction/predictHSQC.d.ts +1 -1
- package/lib/prediction/predictProton.js +1 -1
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/isEmptyMolecule.d.ts +1 -1
- package/lib/prediction/utils/predict2D.d.ts +1 -1
- package/lib/utilities/resurrectRange.js +1 -1
- package/lib/utilities/resurrectRange.js.map +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverImag.js +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverImag.js.map +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverReal.js +1 -1
- package/lib/xyz/util/phaseCorrection/applyOverReal.js.map +1 -1
- package/lib/xyz/xyzPhaseCorrectionDirectDimension.js +1 -1
- package/lib/xyz/xyzPhaseCorrectionDirectDimension.js.map +1 -1
- package/lib/xyz/xyzPhaseCorrectionIndirectDimension.js +1 -1
- package/lib/xyz/xyzPhaseCorrectionIndirectDimension.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js +2 -2
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/assignment/get1HAssignments.js +2 -2
- package/lib-esm/assignment/get1HAssignments.js.map +1 -1
- package/lib-esm/assignment/getAssignments.js +2 -2
- package/lib-esm/assignment/getAssignments.js.map +1 -1
- package/lib-esm/datum/Filters.js +2 -2
- package/lib-esm/datum/Filters.js.map +1 -1
- package/lib-esm/datum/data1d/utils/getShiftX.js +1 -2
- package/lib-esm/datum/data1d/utils/getShiftX.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js +1 -2
- package/lib-esm/datum/data2d/filter2d/fftDimension1.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js +1 -1
- package/lib-esm/datum/data2d/filter2d/fftDimension2.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/shiftX.js +8 -10
- package/lib-esm/datum/data2d/filter2d/shiftX.js.map +1 -1
- package/lib-esm/datum/data2d/filter2d/shiftY.js +8 -10
- package/lib-esm/datum/data2d/filter2d/shiftY.js.map +1 -1
- package/lib-esm/prediction/predictAll.js +10 -10
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +2 -2
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js +2 -2
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/utilities/resurrectRange.js +1 -1
- package/lib-esm/utilities/resurrectRange.js.map +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverImag.js +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverImag.js.map +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverReal.js +1 -1
- package/lib-esm/xyz/util/phaseCorrection/applyOverReal.js.map +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionDirectDimension.js +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionDirectDimension.js.map +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionIndirectDimension.js +1 -1
- package/lib-esm/xyz/xyzPhaseCorrectionIndirectDimension.js.map +1 -1
- package/package.json +20 -20
- package/src/assignment/get13CAssignments.ts +2 -2
- package/src/assignment/get1HAssignments.ts +2 -2
- package/src/assignment/getAssignments.ts +2 -2
- package/src/assignment/utils/generalAssignment/buildAssignments.ts +1 -1
- package/src/datum/Filters.ts +2 -2
- package/src/datum/data1d/utils/getShiftX.ts +3 -3
- package/src/datum/data2d/filter2d/fftDimension1.ts +7 -7
- package/src/datum/data2d/filter2d/fftDimension2.ts +5 -4
- package/src/datum/data2d/filter2d/shiftX.ts +12 -11
- package/src/datum/data2d/filter2d/shiftY.ts +12 -10
- package/src/openchemlib-utils.d.ts +2 -2
- package/src/prediction/Prediction2D.ts +1 -1
- package/src/prediction/predictAll.ts +10 -11
- package/src/prediction/predictCOSY.ts +1 -1
- package/src/prediction/predictHMBC.ts +1 -1
- package/src/prediction/predictHSQC.ts +1 -1
- package/src/prediction/predictProton.ts +2 -2
- package/src/prediction/utils/fetchPrediction.ts +1 -1
- package/src/prediction/utils/getFilteredIDiaIDs.ts +2 -2
- package/src/prediction/utils/isEmptyMolecule.ts +1 -1
- package/src/prediction/utils/predict2D.ts +1 -1
- package/src/utilities/resurrectRange.ts +1 -1
- package/src/xyz/util/phaseCorrection/applyOverImag.ts +4 -2
- package/src/xyz/util/phaseCorrection/applyOverReal.ts +4 -2
- package/src/xyz/xyzPhaseCorrectionDirectDimension.ts +3 -1
- package/src/xyz/xyzPhaseCorrectionIndirectDimension.ts +4 -2
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@@ -1 +1 @@
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-
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{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,4BAA4B,EAAE,MAAM,mBAAmB,CAAC;AAGjE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAOrC,OAAO,EAEL,gBAAgB,GACjB,MAAM,mDAAmD,CAAC;AAE3D,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BD,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,4BAA4B,CAAC,QAAQ,CAAC,CAAC;IACvC,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC"}
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import { v4 as generateID } from '@lukeed/uuid';
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import {
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import { ensureHeterotopicChiralBonds } from 'openchemlib-utils';
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import { predictProton, } from '../prediction/predictProton';
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import { buildAssignments, } from './utils/oneDimensionalAssignment/buildAssignments';
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function checkAtomsAndDiaIDs(signals) {
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@@ -25,7 +25,7 @@ export async function get1HAssignments(ranges, molecule, options = {}) {
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throw new Error('It is needed a OCL molecule instance to assign');
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}
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molecule.addImplicitHydrogens();
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ensureHeterotopicChiralBonds(molecule);
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const { joinedSignals } = await predictProton(molecule, predictionOptions);
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checkForIntegration(ranges);
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checkAtomsAndDiaIDs(joinedSignals);
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{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,
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{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,4BAA4B,EAAE,MAAM,mBAAmB,CAAC;AAGjE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAIrC,OAAO,EACL,gBAAgB,GAEjB,MAAM,mDAAmD,CAAC;AAO3D,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAID,SAAS,mBAAmB,CAC1B,MAAkB;IAElB,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS,EAAE;YACnC,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAgCD,MAAM,CAAC,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,MAAM,EACJ,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,4BAA4B,CAAC,QAAQ,CAAC,CAAC;IAEvC,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC"}
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import { ensureHeterotopicChiralBonds } from 'openchemlib-utils';
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import { buildAssignments, } from './utils/generalAssignment/buildAssignments';
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import { checkIDs } from './utils/generalAssignment/checkIDs';
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import { getTargetsAndCorrelations } from './utils/generalAssignment/getTargetsAndCorrelations';
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ensureHeterotopicChiralBonds(molecule);
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const spectra = checkIDs(input.spectra);
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const { targets, correlations } = getTargetsAndCorrelations(spectra, correlationOptions);
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const { assignmentOrder } = getWorkFlow(correlations, justAssign);
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,4BAA4B,EAAE,MAAM,mBAAmB,CAAC;AAQjE,OAAO,EAEL,gBAAgB,GAEjB,MAAM,4CAA4C,CAAC;AACpD,OAAO,EAAE,QAAQ,EAAE,MAAM,oCAAoC,CAAC;AAC9D,OAAO,EAAE,yBAAyB,EAAE,MAAM,qDAAqD,CAAC;AAChG,OAAO,WAAW,MAAM,uCAAuC,CAAC;AA0EhE,MAAM,CAAC,KAAK,UAAU,cAAc,CAClC,KAA6B,EAC7B,UAAiC,EAAE;IAEnC,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,UAAU,EACV,QAAQ,GAAG,IAAI,EACf,YAAY,GAAG,EAAE,EACjB,mBAAmB,EACnB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,EACtB,WAAW,GAAG,EAAE,EAChB,WAAW,EAAE,kBAAkB,GAAG,EAAE,GACrC,GAAG,OAAO,CAAC;IAEZ,MAAM,EACJ,SAAS,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,EAAE,EAC5B,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,CAAC;IAEhC,IAAI,CAAC,QAAQ;QAAE,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;IAEpE,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,4BAA4B,CAAC,QAAQ,CAAC,CAAC;IAEvC,MAAM,OAAO,GAAG,QAAQ,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,yBAAyB,CACzD,OAAO,EACP,kBAAkB,CACnB,CAAC;IAEF,MAAM,EAAE,eAAe,EAAE,GAAG,WAAW,CAAC,YAAY,EAAE,UAAU,CAAC,CAAC;IAElE,MAAM,SAAS,GAAG,MAAM,gBAAgB,CAAC;QACvC,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,QAAQ;QACR,OAAO;QACP,QAAQ;QACR,YAAY;QACZ,eAAe;QACf,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,iBAAiB;QACjB,WAAW;KACZ,CAAC,CAAC;IAEH,OAAO,SAAS,CAAC;AACnB,CAAC"}
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package/lib-esm/datum/Filters.js
CHANGED
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import * as shiftX from './data1d/filter1d/shiftX';
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import * as signalProcessing from './data1d/filter1d/signalProcessing';
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import * as zeroFilling from './data1d/filter1d/zeroFilling';
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import * as shift2DX from './data2d/filter2d/shiftX';
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import * as shift2DY from './data2d/filter2d/shiftY';
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import * as fftDimension1 from './data2d/filter2d/fftDimension1';
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import * as fftDimension2 from './data2d/filter2d/fftDimension2';
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import * as shift2DX from './data2d/filter2d/shiftX';
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import * as shift2DY from './data2d/filter2d/shiftY';
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export { apodizationFilter } from './data1d/filter1d/apodization/apodizationFilter';
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export const Filters = {
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apodization,
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{"version":3,"file":"Filters.js","sourceRoot":"","sources":["../../src/datum/Filters.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,WAAW,MAAM,2CAA2C,CAAC;AACzE,OAAO,KAAK,kBAAkB,MAAM,sCAAsC,CAAC;AAC3E,OAAO,KAAK,aAAa,MAAM,iCAAiC,CAAC;AACjE,OAAO,KAAK,aAAa,MAAM,iCAAiC,CAAC;AACjE,OAAO,KAAK,cAAc,MAAM,kCAAkC,CAAC;AACnE,OAAO,KAAK,GAAG,MAAM,uBAAuB,CAAC;AAC7C,OAAO,KAAK,eAAe,MAAM,mCAAmC,CAAC;AACrE,OAAO,KAAK,MAAM,MAAM,0BAA0B,CAAC;AACnD,OAAO,KAAK,gBAAgB,MAAM,oCAAoC,CAAC;AACvE,OAAO,KAAK,WAAW,MAAM,+BAA+B,CAAC;AAC7D,OAAO,KAAK,
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+
{"version":3,"file":"Filters.js","sourceRoot":"","sources":["../../src/datum/Filters.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,WAAW,MAAM,2CAA2C,CAAC;AACzE,OAAO,KAAK,kBAAkB,MAAM,sCAAsC,CAAC;AAC3E,OAAO,KAAK,aAAa,MAAM,iCAAiC,CAAC;AACjE,OAAO,KAAK,aAAa,MAAM,iCAAiC,CAAC;AACjE,OAAO,KAAK,cAAc,MAAM,kCAAkC,CAAC;AACnE,OAAO,KAAK,GAAG,MAAM,uBAAuB,CAAC;AAC7C,OAAO,KAAK,eAAe,MAAM,mCAAmC,CAAC;AACrE,OAAO,KAAK,MAAM,MAAM,0BAA0B,CAAC;AACnD,OAAO,KAAK,gBAAgB,MAAM,oCAAoC,CAAC;AACvE,OAAO,KAAK,WAAW,MAAM,+BAA+B,CAAC;AAC7D,OAAO,KAAK,aAAa,MAAM,iCAAiC,CAAC;AACjE,OAAO,KAAK,aAAa,MAAM,iCAAiC,CAAC;AACjE,OAAO,KAAK,QAAQ,MAAM,0BAA0B,CAAC;AACrD,OAAO,KAAK,QAAQ,MAAM,0BAA0B,CAAC;AAgBrD,OAAO,EAAE,iBAAiB,EAAE,MAAM,iDAAiD,CAAC;AAEpF,MAAM,CAAC,MAAM,OAAO,GAUhB;IACF,WAAW;IACX,cAAc;IACd,gBAAgB;IAChB,kBAAkB;IAClB,aAAa;IACb,aAAa;IACb,GAAG;IACH,aAAa;IACb,aAAa;IACb,eAAe;IACf,MAAM;IACN,WAAW;IACX,QAAQ;IACR,QAAQ;CACT,CAAC"}
|
|
@@ -1,7 +1,6 @@
|
|
|
1
1
|
import { Filters } from '../../Filters';
|
|
2
2
|
export function getShiftX(spectrum) {
|
|
3
|
-
const filter = spectrum?.filters
|
|
4
|
-
spectrum?.filters.find((filter) => filter.name === Filters.shiftX.id);
|
|
3
|
+
const filter = spectrum?.filters?.find((filter) => filter.name === Filters.shiftX.id);
|
|
5
4
|
return filter?.flag ? filter.value.shift : 0;
|
|
6
5
|
}
|
|
7
6
|
//# sourceMappingURL=getShiftX.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getShiftX.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/getShiftX.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,OAAO,EAAE,MAAM,eAAe,CAAC;AAGxC,MAAM,UAAU,SAAS,CAAC,QAAiB;IACzC,MAAM,MAAM,
|
|
1
|
+
{"version":3,"file":"getShiftX.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/getShiftX.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,OAAO,EAAE,MAAM,eAAe,CAAC;AAGxC,MAAM,UAAU,SAAS,CAAC,QAAiB;IACzC,MAAM,MAAM,GAAG,QAAQ,EAAE,OAAO,EAAE,IAAI,CACpC,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,IAAI,KAAK,OAAO,CAAC,MAAM,CAAC,EAAE,CAC9C,CAAC;IAEF,OAAO,MAAM,EAAE,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;AAC/C,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { fftDirectDimension, } from '../../../xyz/util/fft2d/fftDirectDimension';
|
|
2
1
|
import { xAdd, xEnsureFloat64, xMultiply, xSubtract, } from 'ml-spectra-processing';
|
|
2
|
+
import { fftDirectDimension, } from '../../../xyz/util/fft2d/fftDirectDimension';
|
|
3
3
|
export const id = 'fftDimension1';
|
|
4
4
|
export const name = 'FFT Dimension 1';
|
|
5
5
|
export const DOMAIN_UPDATE_RULES = {
|
|
@@ -10,7 +10,6 @@ export function apply(datum2D, options) {
|
|
|
10
10
|
if (!isApplicable(datum2D)) {
|
|
11
11
|
throw new Error('fft dimension 1 not applicable on this data');
|
|
12
12
|
}
|
|
13
|
-
// eslint-disable-next-line @typescript-eslint/no-unused-vars
|
|
14
13
|
const { data, info } = datum2D;
|
|
15
14
|
const { digitalFilter: digitalFilterValue = 0 } = info;
|
|
16
15
|
const fnMode = info.fnMode[1].toLowerCase();
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"fftDimension1.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension1.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"fftDimension1.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension1.ts"],"names":[],"mappings":"AACA,OAAO,EACL,IAAI,EACJ,cAAc,EACd,SAAS,EACT,SAAS,GACV,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAEL,kBAAkB,GACnB,MAAM,4CAA4C,CAAC;AAIpD,MAAM,CAAC,MAAM,EAAE,GAAG,eAAe,CAAC;AAClC,MAAM,CAAC,MAAM,IAAI,GAAG,iBAAiB,CAAC;AAEtC,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,IAAI;CACpB,CAAC;AAEF,MAAM,UAAU,KAAK,CAAC,OAAgB,EAAE,OAA+B;IACrE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,6CAA6C,CAAC,CAAC;KAChE;IAED,MAAM,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC/B,MAAM,EAAE,aAAa,EAAE,kBAAkB,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC;IAEvD,MAAM,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC;IAC5C,MAAM,WAAW,GACf,MAAM,KAAK,eAAe;QACxB,CAAC,CAAC,cAAc,CAAC,IAAI,CAAC;QACtB,CAAC,CAAC;YACE,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;YACb,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;SACd,CAAC;IAER,MAAM,EAAE,WAAW,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAErC,MAAM,SAAS,GAAG,WAAW,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IAE3C,MAAM,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,WAAW,CAAC;IACnC,MAAM,QAAQ,GACZ,WAAW,EAAE,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,SAAS,GAAG,MAAM,CAAC,CAAC,CAAC;IAC1E,MAAM,WAAW,GAAG,kBAAkB,CAAC,WAAW,EAAE;QAClD,MAAM;QACN,GAAG,OAAO;QACV,kBAAkB;QAClB,WAAW,EAAE,EAAE,QAAQ,EAAE;KAC1B,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,GAAG,WAAW,CAAC,EAAE,CAAC,SAAS,EAAE,CAAC,GAAG,CAAC,cAAc,CAAC,CAAC;IACnE,OAAO,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,GAAG,WAAW,CAAC,EAAE,CAAC,SAAS,EAAE,CAAC,GAAG,CAAC,cAAc,CAAC,CAAC;AACrE,CAAC;AAED,MAAM,UAAU,YAAY,CAC1B,OAAgB;IAEhB,IAAI,OAAO,CAAC,IAAI,CAAC,SAAS,IAAI,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IAC9D,OAAO,KAAK,CAAC;AACf,CAAC;AAED,MAAM,UAAU,MAAM;IACpB,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,SAAS;KAClB,CAAC;AACJ,CAAC;AAED,SAAS,cAAc,CAAC,IAAuB;IAC7C,MAAM,EACJ,EAAE,EAAE,EAAE,CAAC,EAAE,QAAQ,EAAE,EACnB,EAAE,EAAE,EAAE,CAAC,EAAE,QAAQ,EAAE,GACpB,GAAG,IAAI,CAAC;IACT,MAAM,KAAK,GAAkB,EAAE,CAAC;IAChC,MAAM,KAAK,GAAkB,EAAE,CAAC;IAChC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;QAC3C,MAAM,QAAQ,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;QAC7B,MAAM,QAAQ,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;QAC7B,MAAM,MAAM,GAAG,QAAQ,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAC/B,MAAM,MAAM,GAAG,QAAQ,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAE/B,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,SAAS,CAAC,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE,QAAQ,CAAC,CAAC,CAAC;QACvD,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,EAAE,QAAQ,CAAC,CAAC,CAAC;QACxC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,MAAM,EAAE,QAAQ,CAAC,CAAC,CAAC;QACnC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,EAAE,QAAQ,CAAC,CAAC,CAAC;KACzC;IAED,OAAO,EAAE,EAAE,EAAE,KAAK,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC;AAClC,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { fftIndirectDimension, } from '../../../xyz/util/fft2d/fftIndirectDimension';
|
|
2
1
|
import { xEnsureFloat64 } from 'ml-spectra-processing';
|
|
2
|
+
import { fftIndirectDimension, } from '../../../xyz/util/fft2d/fftIndirectDimension';
|
|
3
3
|
import { getMinMaxXY } from '../../../xyz/util/getMinMaxXY';
|
|
4
4
|
export const id = 'fftDimension2';
|
|
5
5
|
export const name = 'FFT Dimension 2';
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"fftDimension2.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension2.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"fftDimension2.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/fftDimension2.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,cAAc,EAAE,MAAM,uBAAuB,CAAC;AAEvD,OAAO,EAEL,oBAAoB,GACrB,MAAM,8CAA8C,CAAC;AACtD,OAAO,EAAE,WAAW,EAAE,MAAM,+BAA+B,CAAC;AAI5D,MAAM,CAAC,MAAM,EAAE,GAAG,eAAe,CAAC;AAClC,MAAM,CAAC,MAAM,IAAI,GAAG,iBAAiB,CAAC;AAEtC,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,IAAI;CACpB,CAAC;AAEF,MAAM,UAAU,KAAK,CAAC,OAAgB,EAAE,OAAiC;IACvE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,6CAA6C,CAAC,CAAC;KAChE;IACD,MAAM,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC/B,MAAM,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;IAE9B,MAAM,WAAW,GAAG;QAClB,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;QACb,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,CAAC;KACd,CAAC;IAEF,MAAM,EAAE,WAAW,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACrC,MAAM,MAAM,GAAG,WAAW,CAAC,EAAE,CAAC,MAAM,CAAC;IACrC,MAAM,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,WAAW,CAAC;IACnC,MAAM,QAAQ,GACZ,WAAW,EAAE,QAAQ,IAAI,CAAC,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC;IACvE,MAAM,WAAW,GAAG,oBAAoB,CACtC;QACE,EAAE,EAAE,WAAW,CAAC,EAAE;QAClB,EAAE,EAAE,WAAW,CAAC,EAAE;KACnB,EACD;QACE,MAAM;QACN,GAAG,OAAO;QACV,WAAW,EAAE,EAAE,QAAQ,EAAE;KAC1B,CACF,CAAC;IACD,OAAO,CAAC,IAAoB,GAAG;QAC9B,GAAG,YAAY,CAAC,WAAW,EAAE,IAAI,CAAC;KACnC,CAAC;IACF,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,OAAO,EAAE,GAAG,IAAI,CAAC;IAC9C,OAAO,CAAC,IAAI,GAAG;QACb,GAAG,OAAO;QACV,IAAI,EAAE,IAAI;KACX,CAAC;AACJ,CAAC;AACD,SAAS,YAAY,CACnB,WAAmC,EACnC,IAAyB;IAEzB,MAAM,SAAS,GAAyB,EAAE,CAAC;IAC3C,MAAM,EAAE,MAAM,EAAE,GAAG,IAAI,CAAC;IACxB,MAAM,QAAQ,GAAG,WAAW,CAAC,IAAI,CAAC,CAAC;IACnC,MAAM,eAAe,GAAG,CAAC,IAAsC,EAAE,EAAE;QACjE,KAAK,MAAM,GAAG,IAAI,IAAI,EAAE;YACtB,SAAS,CAAC,GAAG,CAAC,GAAG;gBACf,CAAC,EAAE,WAAW,CAAC,GAAG,CAAC,CAAC,SAAS,EAAE,CAAC,GAAG,CAAC,cAAc,CAAC;gBACnD,IAAI,EAAE,WAAW,CAAC,GAAG,CAAC,CAAC,GAAG,EAAE;gBAC5B,IAAI,EAAE,WAAW,CAAC,GAAG,CAAC,CAAC,GAAG,EAAE;gBAC5B,GAAG,QAAQ;aACZ,CAAC;SACH;QACD,OAAO,SAAwB,CAAC;IAClC,CAAC,CAAC;IAEF,IAAI,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,EAAE;QACtB,OAAO,eAAe,CAAC,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC,CAAC;KACtC;IAED,OAAO,eAAe,CAAC,CAAC,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC,CAAC;AACnD,CAAC;AACD,MAAM,UAAU,YAAY,CAC1B,OAAgB;IAEhB,IAAI,OAAO,CAAC,IAAI,CAAC,SAAS,IAAI,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IAC9D,OAAO,KAAK,CAAC;AACf,CAAC;AAED,MAAM,UAAU,MAAM;IACpB,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,SAAS;KAClB,CAAC;AACJ,CAAC"}
|
|
@@ -4,25 +4,23 @@ export const DOMAIN_UPDATE_RULES = {
|
|
|
4
4
|
updateXDomain: true,
|
|
5
5
|
updateYDomain: false,
|
|
6
6
|
};
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
* @param {Object} datum2d
|
|
10
|
-
* @param {number} [shiftValue=0]
|
|
11
|
-
*/
|
|
12
|
-
export function apply(datum2D, shiftValue = 0) {
|
|
7
|
+
export function apply(datum2D, options) {
|
|
8
|
+
const { shift } = options;
|
|
13
9
|
const data = { ...datum2D.data };
|
|
14
10
|
for (const key in data) {
|
|
15
|
-
data[key].minX +=
|
|
16
|
-
data[key].maxX +=
|
|
11
|
+
data[key].minX += shift;
|
|
12
|
+
data[key].maxX += shift;
|
|
17
13
|
}
|
|
18
14
|
}
|
|
19
15
|
export function isApplicable() {
|
|
20
16
|
return true;
|
|
21
17
|
}
|
|
22
|
-
export function reduce(
|
|
18
|
+
export function reduce(previous, next) {
|
|
19
|
+
const { shift: previousValue = 0 } = previous;
|
|
20
|
+
const { shift: nextShift } = next;
|
|
23
21
|
return {
|
|
24
22
|
once: true,
|
|
25
|
-
reduce: previousValue +
|
|
23
|
+
reduce: previousValue + nextShift,
|
|
26
24
|
};
|
|
27
25
|
}
|
|
28
26
|
//# sourceMappingURL=shiftX.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"shiftX.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftX.ts"],"names":[],"mappings":"AAKA,MAAM,CAAC,MAAM,EAAE,GAAG,UAAU,CAAC;AAC7B,MAAM,CAAC,MAAM,IAAI,GAAG,YAAY,CAAC;AAEjC,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,KAAK;CACrB,CAAC;
|
|
1
|
+
{"version":3,"file":"shiftX.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftX.ts"],"names":[],"mappings":"AAKA,MAAM,CAAC,MAAM,EAAE,GAAG,UAAU,CAAC;AAC7B,MAAM,CAAC,MAAM,IAAI,GAAG,YAAY,CAAC;AAEjC,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,IAAI;IACnB,aAAa,EAAE,KAAK;CACrB,CAAC;AAKF,MAAM,UAAU,KAAK,CAAC,OAAgB,EAAE,OAAwB;IAC9D,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,MAAM,IAAI,GAAqC,EAAE,GAAG,OAAO,CAAC,IAAI,EAAE,CAAC;IACnE,KAAK,MAAM,GAAG,IAAI,IAAI,EAAE;QACtB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;QACxB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;KACzB;AACH,CAAC;AAED,MAAM,UAAU,YAAY;IAC1B,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,UAAU,MAAM,CAAC,QAAyB,EAAE,IAAqB;IACrE,MAAM,EAAE,KAAK,EAAE,aAAa,GAAG,CAAC,EAAE,GAAG,QAAQ,CAAC;IAC9C,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;IAElC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,aAAa,GAAG,SAAS;KAClC,CAAC;AACJ,CAAC"}
|
|
@@ -4,25 +4,23 @@ export const DOMAIN_UPDATE_RULES = {
|
|
|
4
4
|
updateXDomain: false,
|
|
5
5
|
updateYDomain: true,
|
|
6
6
|
};
|
|
7
|
-
|
|
8
|
-
|
|
9
|
-
* @param {Object} datum2d
|
|
10
|
-
* @param {number} [shiftValue=0]
|
|
11
|
-
*/
|
|
12
|
-
export function apply(datum2D, shiftValue = 0) {
|
|
7
|
+
export function apply(datum2D, options) {
|
|
8
|
+
const { shift } = options;
|
|
13
9
|
const data = { ...datum2D.data };
|
|
14
10
|
for (const key in data) {
|
|
15
|
-
data[key].minY +=
|
|
16
|
-
data[key].maxY +=
|
|
11
|
+
data[key].minY += shift;
|
|
12
|
+
data[key].maxY += shift;
|
|
17
13
|
}
|
|
18
14
|
}
|
|
19
15
|
export function isApplicable() {
|
|
20
16
|
return true;
|
|
21
17
|
}
|
|
22
|
-
export function reduce(
|
|
18
|
+
export function reduce(previous, next) {
|
|
19
|
+
const { shift: previousValue = 0 } = previous;
|
|
20
|
+
const { shift: nextShift } = next;
|
|
23
21
|
return {
|
|
24
22
|
once: true,
|
|
25
|
-
reduce: previousValue +
|
|
23
|
+
reduce: previousValue + nextShift,
|
|
26
24
|
};
|
|
27
25
|
}
|
|
28
26
|
//# sourceMappingURL=shiftY.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"shiftY.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftY.ts"],"names":[],"mappings":"AAKA,MAAM,CAAC,MAAM,EAAE,GAAG,UAAU,CAAC;AAC7B,MAAM,CAAC,MAAM,IAAI,GAAG,YAAY,CAAC;AAEjC,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,IAAI;CACpB,CAAC;
|
|
1
|
+
{"version":3,"file":"shiftY.js","sourceRoot":"","sources":["../../../../src/datum/data2d/filter2d/shiftY.ts"],"names":[],"mappings":"AAKA,MAAM,CAAC,MAAM,EAAE,GAAG,UAAU,CAAC;AAC7B,MAAM,CAAC,MAAM,IAAI,GAAG,YAAY,CAAC;AAEjC,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,IAAI;CACpB,CAAC;AAMF,MAAM,UAAU,KAAK,CAAC,OAAgB,EAAE,OAAwB;IAC9D,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,MAAM,IAAI,GAAqC,EAAE,GAAG,OAAO,CAAC,IAAI,EAAE,CAAC;IACnE,KAAK,MAAM,GAAG,IAAI,IAAI,EAAE;QACtB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;QACxB,IAAI,CAAC,GAAG,CAAC,CAAC,IAAI,IAAI,KAAK,CAAC;KACzB;AACH,CAAC;AAED,MAAM,UAAU,YAAY;IAC1B,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,UAAU,MAAM,CAAC,QAAyB,EAAE,IAAqB;IACrE,MAAM,EAAE,KAAK,EAAE,aAAa,GAAG,CAAC,EAAE,GAAG,QAAQ,CAAC;IAC9C,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;IAClC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,aAAa,GAAG,SAAS;KAClC,CAAC;AACJ,CAAC"}
|
|
@@ -13,22 +13,22 @@ export async function predictAll(molecule, options = {}) {
|
|
|
13
13
|
const { logger, predictor = { H: predictProton, C: predictCarbon }, joinDistance = { H: 0.05, C: 0.5 }, predictOptions = {}, } = options;
|
|
14
14
|
const diaIDs = getDiastereotopicAtomIDs(molecule);
|
|
15
15
|
let { predictions } = options;
|
|
16
|
-
const
|
|
17
|
-
const
|
|
18
|
-
if (!
|
|
16
|
+
const protonPrediction = await getPredictions('H', molecule, predictOptions, predictor, predictions);
|
|
17
|
+
const carbonPrediction = await getPredictions('C', molecule, predictOptions, predictor, predictions);
|
|
18
|
+
if (!protonPrediction || !carbonPrediction) {
|
|
19
19
|
throw new Error('predictions are not availaible');
|
|
20
20
|
}
|
|
21
21
|
const spectra = {};
|
|
22
|
-
if (check1DPrediction(
|
|
23
|
-
spectra.proton =
|
|
22
|
+
if (check1DPrediction(protonPrediction)) {
|
|
23
|
+
spectra.proton = protonPrediction;
|
|
24
24
|
}
|
|
25
|
-
if (check1DPrediction(
|
|
26
|
-
spectra.carbon =
|
|
25
|
+
if (check1DPrediction(carbonPrediction)) {
|
|
26
|
+
spectra.carbon = carbonPrediction;
|
|
27
27
|
}
|
|
28
|
-
const { molfile } =
|
|
28
|
+
const { molfile } = protonPrediction;
|
|
29
29
|
predictions = {
|
|
30
|
-
H:
|
|
31
|
-
C:
|
|
30
|
+
H: protonPrediction,
|
|
31
|
+
C: carbonPrediction,
|
|
32
32
|
};
|
|
33
33
|
if (spectra.proton) {
|
|
34
34
|
spectra.cosy = await predictCOSY(molecule, {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,wBAAwB,EAAE,MAAM,mBAAmB,CAAC;AAG7D,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAgDxD;;;GAGG;AACH,MAAM,CAAC,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,MAAM,EACJ,MAAM,EACN,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,wBAAwB,EAAE,MAAM,mBAAmB,CAAC;AAG7D,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAgDxD;;;GAGG;AACH,MAAM,CAAC,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,MAAM,EACJ,MAAM,EACN,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,CAAC;IAClD,IAAI,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC;IAE9B,MAAM,gBAAgB,GAAG,MAAM,cAAc,CAC3C,GAAG,EACH,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,gBAAgB,GAAG,MAAM,cAAc,CAC3C,GAAG,EACH,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,gBAAgB,IAAI,CAAC,gBAAgB,EAAE;QAC1C,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,MAAM,OAAO,GAAQ,EAAE,CAAC;IACxB,IAAI,iBAAiB,CAAC,gBAAgB,CAAC,EAAE;QACvC,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KACnC;IACD,IAAI,iBAAiB,CAAC,gBAAgB,CAAC,EAAE;QACvC,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KACnC;IAED,MAAM,EAAE,OAAO,EAAE,GAAG,gBAAgB,CAAC;IAErC,WAAW,GAAG;QACZ,CAAC,EAAE,gBAAgB;QACnB,CAAC,EAAE,gBAAgB;KACpB,CAAC;IAEF,IAAI,OAAO,CAAC,MAAM,EAAE;QAClB,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;SAAM,IAAI,MAAM,EAAE;QACjB,MAAM,CAAC,IAAI,CAAC,8DAA8D,CAAC,CAAC;KAC7E;IAED,IAAI,OAAO,CAAC,MAAM,IAAI,OAAO,CAAC,MAAM,EAAE;QACpC,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;QACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;YACzC,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;SAAM,IAAI,MAAM,EAAE;QACjB,MAAM,CAAC,IAAI,CACT,uFAAuF,CACxF,CAAC;KACH;IAED,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO;KACR,CAAC;AACJ,CAAC;AAED,SAAS,iBAAiB,CAAC,UAAyB;IAClD,IAAI,CAAC,UAAU;QAAE,OAAO,KAAK,CAAC;IAC9B,IAAI,UAAU,CAAC,MAAM,CAAC,MAAM,KAAK,CAAC;QAAE,OAAO,KAAK,CAAC;IACjD,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IACvC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,EAAE,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC,CAAC;QAC1E,IAAI,CAAC,SAAS;YAAE,OAAO,KAAK,CAAC;KAC9B;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import fetch from 'cross-fetch';
|
|
3
3
|
import FormData from 'form-data';
|
|
4
|
-
import {
|
|
4
|
+
import { ensureHeterotopicChiralBonds, getConnectivityMatrix, getDiastereotopicAtomIDs, } from 'openchemlib-utils';
|
|
5
5
|
import { signalsJoin } from '../signals/signalsJoin';
|
|
6
6
|
import { signalsToRanges } from '../signals/signalsToRanges';
|
|
7
7
|
import { isEmptyMolecule } from './utils/isEmptyMolecule';
|
|
@@ -20,7 +20,7 @@ export async function predictProton(molecule, options = {}) {
|
|
|
20
20
|
const { cache } = options;
|
|
21
21
|
molecule = molecule.getCompactCopy();
|
|
22
22
|
molecule.addImplicitHydrogens();
|
|
23
|
-
|
|
23
|
+
ensureHeterotopicChiralBonds(molecule);
|
|
24
24
|
const molfile = molecule.toMolfile();
|
|
25
25
|
let result;
|
|
26
26
|
if (cache) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,QAAQ,MAAM,WAAW,CAAC;AAEjC,OAAO,EACL,
|
|
1
|
+
{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAChD,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,QAAQ,MAAM,WAAW,CAAC;AAEjC,OAAO,EACL,4BAA4B,EAC5B,qBAAqB,EACrB,wBAAwB,GACzB,MAAM,mBAAmB,CAAC;AAG3B,OAAO,EAAE,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAG7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAoB1D,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,eAAe,CAAC,QAAQ,CAAC,EAAE;QAC7B,OAAO;YACL,OAAO,EAAE,QAAQ,CAAC,SAAS,EAAE;YAC7B,OAAO,EAAE,KAAK;YACd,MAAM,EAAE,EAAE;YACV,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;YACV,QAAQ;SACT,CAAC;KACH;IACD,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,4BAA4B,CAAC,QAAQ,CAAC,CAAC;IACvC,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,QAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,+DAA+D;YAC/D,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,EAAE,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,EAAE,GAAG,OAAO,CAAC;IAChE,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,WAAW,CAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,MAAM,cAAc,GAAG,qBAAqB,CAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC7E,MAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACxD,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,MAAM,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QAC1C,MAAM,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,MAAM,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACnC,MAAM,MAAM,GAAgB;YAC1B,EAAE,EAAE,UAAU,EAAE;YAChB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,MAAM,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACxC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,UAAU,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACzC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
|
@@ -1,9 +1,9 @@
|
|
|
1
|
-
import { getHoseCodesFromDiastereotopicID,
|
|
1
|
+
import { getHoseCodesFromDiastereotopicID, ensureHeterotopicChiralBonds, groupDiastereotopicAtomIDs, } from 'openchemlib-utils';
|
|
2
2
|
export function getFilteredIDiaIDs(molecule, options) {
|
|
3
3
|
const { maxSphereSize, diaIDs } = options;
|
|
4
4
|
molecule.addImplicitHydrogens();
|
|
5
5
|
molecule.addMissingChirality();
|
|
6
|
-
|
|
6
|
+
ensureHeterotopicChiralBonds(molecule);
|
|
7
7
|
const molfile = molecule.toMolfile();
|
|
8
8
|
const groupedDiaIDs = groupDiastereotopicAtomIDs(diaIDs, molecule, {
|
|
9
9
|
atomLabel: 'C',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":"AACA,OAAO,EACL,gCAAgC,EAChC,
|
|
1
|
+
{"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":"AACA,OAAO,EACL,gCAAgC,EAChC,4BAA4B,EAC5B,0BAA0B,GAC3B,MAAM,mBAAmB,CAAC;AAS3B,MAAM,UAAU,kBAAkB,CAChC,QAAkB,EAClB,OAAoD;IAEpD,MAAM,EAAE,aAAa,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IAE1C,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,4BAA4B,CAAC,QAAQ,CAAC,CAAC;IAEvC,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,MAAM,aAAa,GAAG,0BAA0B,CAAC,MAAM,EAAE,QAAQ,EAAE;QACjE,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,MAAM,YAAY,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QAC/C,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEV,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,gCAAgC,CAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,MAAM,QAAQ,GAAG;QACf,OAAO;QACP,YAAY,EAAE,YAAqC;KACpD,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC"}
|
|
@@ -7,7 +7,7 @@ export function resurrectRange(part, options = {}) {
|
|
|
7
7
|
if (!split.before)
|
|
8
8
|
return;
|
|
9
9
|
const beforeMatch = /.*?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.]*).*/.exec(split.before);
|
|
10
|
-
if (!beforeMatch
|
|
10
|
+
if (!beforeMatch?.groups)
|
|
11
11
|
return;
|
|
12
12
|
const isARange = beforeMatch.groups.to !== '';
|
|
13
13
|
const from = Number(beforeMatch.groups.from);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,+BAA+B,CAAC;AAI9D,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEtD,MAAM,UAAU,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,
|
|
1
|
+
{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,+BAA+B,CAAC;AAI9D,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEtD,MAAM,UAAU,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,EAAE,MAAM;QAAE,OAAO;IAEjC,MAAM,QAAQ,GAAG,WAAW,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC;IAE9C,MAAM,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;IAC3D,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAChD,MAAM,MAAM,GAAgB,EAAE,KAAK,EAAE,GAAG,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACnD,IAAI,KAAK,GAAa,EAAE,IAAI,EAAE,EAAE,EAAE,OAAO,EAAE,CAAC,MAAM,CAAC,EAAE,CAAC;IACtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,cAAc,CAAC,CAC3B,CAAC;IACF,IAAI,gBAAgB,CAAC,MAAM,KAAK,CAAC,EAAE;QACjC,KAAK,CAAC,WAAW,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;KAClE;IAED,MAAM,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACzD,IAAI,CAAC,KAAK,CAAC,8BAA8B,CAAC,CAC3C,CAAC;IACF,IAAI,iBAAiB,CAAC,MAAM,KAAK,CAAC,EAAE;QAClC,MAAM,YAAY,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;QAC1C,IAAI,YAAY,KAAK,GAAG,EAAE;YACxB,IAAI,QAAQ,EAAE;gBACZ,eAAe;gBACf,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC;gBAC/B,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;iBAAM;gBACL,mBAAmB;gBACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;gBACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;SACF;aAAM,IAAI,CAAC,QAAQ,EAAE;YACpB,mBAAmB;YACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;YACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;SACpC;KACF;IAED,MAAM,UAAU,GAAG,WAAW;SAC3B,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SACrD,GAAG,CAAC,CAAC,SAAiB,EAAE,EAAE,CACzB,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,cAAc,EAAE,KAAK,CAAC,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CACzE,CAAC;IACJ,MAAM,cAAc,GAAG,aAAa,CAAC,MAAM,CAAC,YAAY,IAAI,EAAE,CAAC,CAAC;IAChE,IAAI,cAAc,CAAC,MAAM,KAAK,UAAU,CAAC,MAAM,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;gBACd,MAAM,IAAI,KAAK,CAAC,mBAAmB,CAAC,CAAC;aACtC;YACD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,UAAU,CAAC,CAAC,CAAC;gBACvB,YAAY,EAAE,cAAc,CAAC,CAAC,CAAC;aAChC,CAAC,CAAC;SACJ;KACF;IAED,IAAI,KAAK,CAAC,IAAI,KAAK,KAAK,CAAC,EAAE,EAAE;QAC3B,KAAK,GAAG,EAAE,GAAG,KAAK,EAAE,GAAG,eAAe,CAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC"}
|
|
@@ -1,6 +1,6 @@
|
|
|
1
|
-
import { getZMinMax } from './getZMinMax';
|
|
2
1
|
import Matrix from 'ml-matrix';
|
|
3
2
|
import { checkNmrData2DFourQuad } from './checkNmrData2DFourQuad';
|
|
3
|
+
import { getZMinMax } from './getZMinMax';
|
|
4
4
|
export function applyOverImag(data, options) {
|
|
5
5
|
checkNmrData2DFourQuad(data);
|
|
6
6
|
const { applyPhaseCorrection } = options;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"applyOverImag.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverImag.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"applyOverImag.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverImag.ts"],"names":[],"mappings":"AACA,OAAO,MAAM,MAAM,WAAW,CAAC;AAI/B,OAAO,EAAE,sBAAsB,EAAE,MAAM,0BAA0B,CAAC;AAClE,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAE1C,MAAM,UAAU,aAAa,CAC3B,IAAO,EACP,OAA+B;IAE/B,sBAAsB,CAAC,IAAI,CAAC,CAAC;IAC7B,MAAM,EAAE,oBAAoB,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,oBAAoB,CACrC,EAAE,EAAE,EAAE,MAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,MAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EACxE,OAAO,CACR,CAAC;IAEF,OAAO;QACL,GAAG,IAAI;QACP,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,UAAU,CAAC,EAAE,CAAC;SAClB;QACD,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,UAAU,CAAC,EAAE,CAAC;SAClB;KACF,CAAC;AACJ,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { checkNmrData2DTwoQuad } from './checkNmrData2DTwoQuad';
|
|
2
1
|
import Matrix from 'ml-matrix';
|
|
2
|
+
import { checkNmrData2DTwoQuad } from './checkNmrData2DTwoQuad';
|
|
3
3
|
import { getZMinMax } from './getZMinMax';
|
|
4
4
|
export function applyOverReal(data, options) {
|
|
5
5
|
const { applyPhaseCorrection } = options;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"applyOverReal.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverReal.ts"],"names":[],"mappings":"AACA,OAAO,
|
|
1
|
+
{"version":3,"file":"applyOverReal.js","sourceRoot":"","sources":["../../../../src/xyz/util/phaseCorrection/applyOverReal.ts"],"names":[],"mappings":"AACA,OAAO,MAAM,MAAM,WAAW,CAAC;AAI/B,OAAO,EAAE,qBAAqB,EAAE,MAAM,yBAAyB,CAAC;AAChE,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAE1C,MAAM,UAAU,aAAa,CAC3B,IAAO,EACP,OAA+B;IAE/B,MAAM,EAAE,oBAAoB,EAAE,GAAG,OAAO,CAAC;IACzC,qBAAqB,CAAC,IAAI,CAAC,CAAC;IAC5B,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,oBAAoB,CACrC,EAAE,EAAE,EAAE,MAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,MAAM,CAAC,WAAW,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EACxE,OAAO,CACR,CAAC;IAEF,OAAO;QACL,GAAG,IAAI;QACP,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,UAAU,CAAC,EAAE,CAAC;SAClB;QACD,EAAE,EAAE;YACF,GAAG,IAAI,CAAC,EAAE;YACV,GAAG,UAAU,CAAC,EAAE,CAAC;SAClB;KACF,CAAC;AACJ,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { degreeToRadians } from '../constants/degreeToRadians';
|
|
2
1
|
import { reimPhaseCorrection } from 'ml-spectra-processing';
|
|
2
|
+
import { degreeToRadians } from '../constants/degreeToRadians';
|
|
3
3
|
import { applyOverImag } from './util/phaseCorrection/applyOverImag';
|
|
4
4
|
import { applyOverReal } from './util/phaseCorrection/applyOverReal';
|
|
5
5
|
export function xyzPhaseCorrectionDirectDimension(data, options) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzPhaseCorrectionDirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionDirectDimension.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"xyzPhaseCorrectionDirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionDirectDimension.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,mBAAmB,EAAE,MAAM,uBAAuB,CAAC;AAE5D,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AAE/D,OAAO,EAAE,aAAa,EAAE,MAAM,sCAAsC,CAAC;AACrE,OAAO,EAAE,aAAa,EAAE,MAAM,sCAAsC,CAAC;AAerE,MAAM,UAAU,iCAAiC,CAC/C,IAAiB,EACjB,OAA+B;IAE/B,aAAa,CAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;IAC1D,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,IAAI,EAAE;QAChC,aAAa,CAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;KAC3D;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,SAAS,oBAAoB,CAC3B,IAAgC,EAChC,OAAqC;IAErC,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,eAAe,CAAC;IAC1C,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,eAAe,CAAC;IAC1C,MAAM,MAAM,GAAG,IAAI,CAAC,EAAE,CAAC,IAAI,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;QAC/B,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,mBAAmB,CACpC;YACE,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YACrB,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;SACtB,EACD,GAAG,EACH,GAAG,CACJ,CAAC;QACF,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;QACtB,IAAI,CAAC,EAAE,CAAC,MAAM,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;KACvB;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import { degreeToRadians } from '../constants/degreeToRadians';
|
|
2
1
|
import { reimPhaseCorrection } from 'ml-spectra-processing';
|
|
2
|
+
import { degreeToRadians } from '../constants/degreeToRadians';
|
|
3
3
|
import { applyOverImag } from './util/phaseCorrection/applyOverImag';
|
|
4
4
|
import { applyOverReal } from './util/phaseCorrection/applyOverReal';
|
|
5
5
|
export function xyzPhaseCorrectionIndirectDimension(data, options) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzPhaseCorrectionIndirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionIndirectDimension.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"xyzPhaseCorrectionIndirectDimension.js","sourceRoot":"","sources":["../../src/xyz/xyzPhaseCorrectionIndirectDimension.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,mBAAmB,EAAE,MAAM,uBAAuB,CAAC;AAE5D,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AAE/D,OAAO,EAAE,aAAa,EAAE,MAAM,sCAAsC,CAAC;AACrE,OAAO,EAAE,aAAa,EAAE,MAAM,sCAAsC,CAAC;AAOrE,MAAM,UAAU,mCAAmC,CACjD,IAAiB,EACjB,OAAgD;IAEhD,MAAM,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IACzB,IAAI,IAAI,KAAK,MAAM,EAAE;QACnB,OAAO,aAAa,CAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;KAClE;SAAM,IAAI,IAAI,KAAK,MAAM,EAAE;QAC1B,OAAO,aAAa,CAAC,IAAI,EAAE,EAAE,GAAG,OAAO,EAAE,oBAAoB,EAAE,CAAC,CAAC;KAClE;AACH,CAAC;AAED,SAAS,oBAAoB,CAC3B,IAAgC,EAChC,OAAqC;IAErC,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,eAAe,CAAC;IAC1C,MAAM,GAAG,GAAG,OAAO,CAAC,GAAG,GAAG,eAAe,CAAC;IAC1C,MAAM,SAAS,GAAG,IAAI,CAAC,EAAE,CAAC,OAAO,CAAC;IAClC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,mBAAmB,CACpC;YACE,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,CAAC;SACzB,EACD,GAAG,EACH,GAAG,CACJ,CAAC;QACF,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;QACzB,IAAI,CAAC,EAAE,CAAC,SAAS,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;KAC1B;IACD,OAAO,IAAI,CAAC;AACd,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "9.
|
|
3
|
+
"version": "9.9.0",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -38,39 +38,39 @@
|
|
|
38
38
|
},
|
|
39
39
|
"homepage": "https://github.com/cheminfo/nmr-processing#readme",
|
|
40
40
|
"devDependencies": {
|
|
41
|
-
"@types/jest": "^29.5.
|
|
41
|
+
"@types/jest": "^29.5.3",
|
|
42
42
|
"cheminfo-build": "^1.2.0",
|
|
43
43
|
"cheminfo-types": "^1.7.2",
|
|
44
|
-
"eslint": "^8.
|
|
45
|
-
"eslint-config-cheminfo-typescript": "^12.0.
|
|
44
|
+
"eslint": "^8.46.0",
|
|
45
|
+
"eslint-config-cheminfo-typescript": "^12.0.4",
|
|
46
46
|
"fifo-logger": "^0.6.1",
|
|
47
|
-
"jest": "^29.
|
|
47
|
+
"jest": "^29.6.2",
|
|
48
48
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
49
49
|
"md5": "^2.3.0",
|
|
50
50
|
"nmr-xy-testdata": "^0.5.1",
|
|
51
|
-
"openchemlib": "^8.
|
|
52
|
-
"prettier": "^
|
|
53
|
-
"rimraf": "^
|
|
54
|
-
"ts-jest": "^29.
|
|
55
|
-
"typescript": "^5.
|
|
51
|
+
"openchemlib": "^8.3.0",
|
|
52
|
+
"prettier": "^3.0.1",
|
|
53
|
+
"rimraf": "^5.0.1",
|
|
54
|
+
"ts-jest": "^29.1.1",
|
|
55
|
+
"typescript": "^5.1.6"
|
|
56
56
|
},
|
|
57
57
|
"dependencies": {
|
|
58
58
|
"@lukeed/uuid": "^2.0.1",
|
|
59
|
-
"@types/lodash": "^4.14.
|
|
59
|
+
"@types/lodash": "^4.14.196",
|
|
60
60
|
"binary-search": "^1.3.6",
|
|
61
|
-
"brukerconverter": "^6.1.
|
|
62
|
-
"cross-fetch": "^
|
|
61
|
+
"brukerconverter": "^6.1.4",
|
|
62
|
+
"cross-fetch": "^4.0.0",
|
|
63
63
|
"form-data": "^4.0.0",
|
|
64
64
|
"gyromagnetic-ratio": "^1.0.0",
|
|
65
|
-
"is-any-array": "^2.0.
|
|
65
|
+
"is-any-array": "^2.0.1",
|
|
66
66
|
"linear-sum-assignment": "^1.0.5",
|
|
67
67
|
"lodash": "^4.17.21",
|
|
68
|
-
"ml-airpls": "^1.0.
|
|
69
|
-
"ml-baseline-correction-regression": "^1.0.
|
|
68
|
+
"ml-airpls": "^1.0.2",
|
|
69
|
+
"ml-baseline-correction-regression": "^1.0.2",
|
|
70
70
|
"ml-direct": "^0.1.3",
|
|
71
|
-
"ml-gsd": "^12.1.
|
|
71
|
+
"ml-gsd": "^12.1.3",
|
|
72
72
|
"ml-hclust": "^3.1.0",
|
|
73
|
-
"ml-levenberg-marquardt": "^4.1.
|
|
73
|
+
"ml-levenberg-marquardt": "^4.1.2",
|
|
74
74
|
"ml-matrix": "^6.10.4",
|
|
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"ml-matrix-convolution": "^1.0.0",
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"ml-matrix-peaks-finder": "^1.0.0",
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@@ -78,11 +78,11 @@
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"ml-signal-processing": "^1.0.3",
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"ml-simple-clustering": "^0.1.0",
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"ml-sparse-matrix": "^2.1.0",
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81
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-
"ml-spectra-processing": "^12.
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81
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+
"ml-spectra-processing": "^12.5.0",
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"ml-tree-set": "^0.1.1",
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"nmr-correlation": "^2.3.3",
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"nmredata": "^0.9.2",
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85
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-
"openchemlib-utils": "^
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85
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+
"openchemlib-utils": "^4.0.0",
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86
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"spectrum-generator": "^8.0.8"
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}
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}
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@@ -1,6 +1,6 @@
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1
1
|
import { v4 as generateID } from '@lukeed/uuid';
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2
2
|
import { Molecule } from 'openchemlib/full';
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3
|
-
import {
|
|
3
|
+
import { ensureHeterotopicChiralBonds } from 'openchemlib-utils';
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4
4
|
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5
5
|
import { NMRRange, NMRRangeWithIntegration } from '..';
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6
6
|
import {
|
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@@ -81,7 +81,7 @@ export async function get13CAssignments(
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81
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|
throw new Error('It is needed a OCL molecule instance to assign');
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}
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84
|
-
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|
84
|
+
ensureHeterotopicChiralBonds(molecule);
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|
85
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|
const { joinedSignals } = await predictCarbon(molecule, predictionOptions);
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|
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|
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|
checkAtomsAndDiaIDs(joinedSignals);
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
2
|
import { Molecule } from 'openchemlib/full';
|
|
3
|
-
import {
|
|
3
|
+
import { ensureHeterotopicChiralBonds } from 'openchemlib-utils';
|
|
4
4
|
|
|
5
5
|
import { NMRRange } from '..';
|
|
6
6
|
import {
|
|
@@ -91,7 +91,7 @@ export async function get1HAssignments(
|
|
|
91
91
|
}
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|
92
92
|
|
|
93
93
|
molecule.addImplicitHydrogens();
|
|
94
|
-
|
|
94
|
+
ensureHeterotopicChiralBonds(molecule);
|
|
95
95
|
|
|
96
96
|
const { joinedSignals } = await predictProton(molecule, predictionOptions);
|
|
97
97
|
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import { Molecule } from 'openchemlib/full';
|
|
2
|
-
import {
|
|
2
|
+
import { ensureHeterotopicChiralBonds } from 'openchemlib-utils';
|
|
3
3
|
|
|
4
4
|
import { NMRSignal1D } from '..';
|
|
5
5
|
import type { PredictCarbonOptions } from '../prediction/predictCarbon';
|
|
@@ -115,7 +115,7 @@ export async function getAssignments(
|
|
|
115
115
|
if (!molecule) throw new Error('It is needed a molecule to assign');
|
|
116
116
|
|
|
117
117
|
molecule.addImplicitHydrogens();
|
|
118
|
-
|
|
118
|
+
ensureHeterotopicChiralBonds(molecule);
|
|
119
119
|
|
|
120
120
|
const spectra = checkIDs(input.spectra);
|
|
121
121
|
const { targets, correlations } = getTargetsAndCorrelations(
|