nmr-processing 7.0.1 → 7.1.0
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/index.d.ts +1 -0
- package/lib/index.js +6 -1
- package/lib/index.js.map +1 -1
- package/lib/prediction/predictAllSpectra.d.ts +18 -0
- package/lib/prediction/predictAllSpectra.js +40 -0
- package/lib/prediction/predictAllSpectra.js.map +1 -0
- package/lib/xyz/xyzAutoZonesPicking.js +5 -1
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/index.js +1 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/prediction/predictAllSpectra.js +36 -0
- package/lib-esm/prediction/predictAllSpectra.js.map +1 -0
- package/package.json +8 -8
- package/src/index.ts +1 -0
- package/src/prediction/predictAllSpectra.ts +48 -0
package/lib/index.d.ts
CHANGED
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@@ -8,6 +8,7 @@ export * from './prediction/predictCOSY';
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export * from './prediction/predictHSQC';
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export * from './prediction/predictHMBC';
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export * from './prediction/predictAll';
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export * from './prediction/predictAllSpectra';
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export * from './assignment/get1HAssignments';
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export * from './assignment/get13CAssignments';
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export * from './ranges/rangesToACS';
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package/lib/index.js
CHANGED
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@@ -1,7 +1,11 @@
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1
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"use strict";
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var __createBinding = (this && this.__createBinding) || (Object.create ? (function(o, m, k, k2) {
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if (k2 === undefined) k2 = k;
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-
Object.
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var desc = Object.getOwnPropertyDescriptor(m, k);
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if (!desc || ("get" in desc ? !m.__esModule : desc.writable || desc.configurable)) {
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desc = { enumerable: true, get: function() { return m[k]; } };
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}
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Object.defineProperty(o, k2, desc);
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}) : (function(o, m, k, k2) {
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if (k2 === undefined) k2 = k;
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o[k2] = m[k];
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@@ -20,6 +24,7 @@ __exportStar(require("./prediction/predictCOSY"), exports);
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__exportStar(require("./prediction/predictHSQC"), exports);
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__exportStar(require("./prediction/predictHMBC"), exports);
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__exportStar(require("./prediction/predictAll"), exports);
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__exportStar(require("./prediction/predictAllSpectra"), exports);
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__exportStar(require("./assignment/get1HAssignments"), exports);
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__exportStar(require("./assignment/get13CAssignments"), exports);
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__exportStar(require("./ranges/rangesToACS"), exports);
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package/lib/index.js.map
CHANGED
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"
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1
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{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,gEAA8C;AAC9C,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAE9C,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAE/C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AAEvC,wDAAsC;AACtC,8DAA4C;AAE5C,0DAAwC;AACxC,2DAAyC;AAEzC,4DAA0C;AAC1C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C"}
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@@ -0,0 +1,18 @@
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import type { Molecule } from 'openchemlib';
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import { OptionsSignalsToXY } from '../signals/signalsToXY';
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import { PredictAllOptions } from './predictAll';
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/**
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* This function will generate an object compatible with NMR-ium
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*
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* @param molecule
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* @param options
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*/
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export declare function predictAllSpectra(molecule: Molecule, options?: {
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prediction?: PredictAllOptions;
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simulation?: OptionsSignalsToXY;
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}): Promise<{
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spectra: any[];
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molecules: {
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molfile: any;
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}[];
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}>;
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@@ -0,0 +1,40 @@
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.predictAllSpectra = void 0;
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const signalsToXY_1 = require("../signals/signalsToXY");
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const predictAll_1 = require("./predictAll");
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/**
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* This function will generate an object compatible with NMR-ium
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*
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* @param molecule
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* @param options
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*/
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async function predictAllSpectra(molecule, options = {}) {
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const predictions = await (0, predictAll_1.predictAll)(molecule, options.prediction);
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const spectra = [];
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const result = { spectra, molecules: [{ molfile: predictions.molfile }] };
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spectra.push(getProton(predictions.proton, options.simulation));
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return result;
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}
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exports.predictAllSpectra = predictAllSpectra;
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function getProton(prediction, options) {
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const { x, y } = (0, signalsToXY_1.signalsToXY)(prediction.signals, options);
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const spectrum = {
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id: '',
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// todo Array.from is temporary for the developement
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data: { x: Array.from(x), re: Array.from(y), im: null },
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info: {
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nucleus: prediction.nucleus,
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dimension: 1,
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originFrequency: 400,
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baseFrequency: 400,
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pulseSequence: 'prediction',
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experiment: 'proton',
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isFt: true,
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},
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// todo: currently we disable the ranges because there is no ID
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//ranges: { values: prediction.ranges },
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};
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return spectrum;
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}
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//# sourceMappingURL=predictAllSpectra.js.map
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@@ -0,0 +1 @@
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{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":";;;AAEA,wDAAyE;AAEzE,6CAA6D;AAC7D;;;;;GAKG;AAEI,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAGI,EAAE;IAEN,MAAM,WAAW,GAAG,MAAM,IAAA,uBAAU,EAAC,QAAQ,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IACnE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAC1E,OAAO,CAAC,IAAI,CAAC,SAAS,CAAC,WAAW,CAAC,MAAM,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC,CAAC;IAEhE,OAAO,MAAM,CAAC;AAChB,CAAC;AAbD,8CAaC;AAED,SAAS,SAAS,CAAC,UAAe,EAAE,OAA4B;IAC9D,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAA,yBAAW,EAAC,UAAU,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;IAC1D,MAAM,QAAQ,GAAG;QACf,EAAE,EAAE,EAAE;QACN,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,eAAe,EAAE,GAAG;YACpB,aAAa,EAAE,GAAG;YAClB,aAAa,EAAE,YAAY;YAC3B,UAAU,EAAE,QAAQ;YACpB,IAAI,EAAE,IAAI;SACX;QACD,+DAA+D;QAC/D,wCAAwC;KACzC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC"}
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"use strict";
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var __createBinding = (this && this.__createBinding) || (Object.create ? (function(o, m, k, k2) {
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if (k2 === undefined) k2 = k;
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Object.
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var desc = Object.getOwnPropertyDescriptor(m, k);
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if (!desc || ("get" in desc ? !m.__esModule : desc.writable || desc.configurable)) {
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desc = { enumerable: true, get: function() { return m[k]; } };
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}
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Object.defineProperty(o, k2, desc);
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}) : (function(o, m, k, k2) {
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@@ -1 +1 @@
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{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":"
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+
{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,yCAAmC;AACnC,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAGpD,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AAkEF,SAAgB,mBAAmB,CACjC,WAAmB,EACnB,OAAmC;IAEnC,IAAI,EACF,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,eAAe,GAAG,GAAG,EACrB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IACE,CAAC,KAAK,CAAC,OAAO,CAAC,mBAAmB,CAAC;QACnC,CAAC,WAAW,CAAC,MAAM,CAAC,mBAAmB,CAAC,EACxC;QACA,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC7D,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE7D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC1C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,IAAA,qBAAS,EAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,IAAI,kBAAkB,GAAG,gBAAgB;QACvC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,QAAQ,EAAE;QACtC,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,WAAW,CAAC,OAAO,CAAC,CAAC;AAC9B,CAAC;AA7FD,kDA6FC;AAED,SAAS,WAAW,CAAC,OAAsB;IACzC,IAAI,KAAK,GAAc,EAAE,CAAC;IAC1B,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAsBD,MAAM,eAAe,GAAG,CAAC,KAAe,EAAE,OAA+B,EAAE,EAAE;IAC3E,IAAI,EACF,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IAC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|
package/lib-esm/index.js
CHANGED
|
@@ -8,6 +8,7 @@ export * from './prediction/predictCOSY';
|
|
|
8
8
|
export * from './prediction/predictHSQC';
|
|
9
9
|
export * from './prediction/predictHMBC';
|
|
10
10
|
export * from './prediction/predictAll';
|
|
11
|
+
export * from './prediction/predictAllSpectra';
|
|
11
12
|
export * from './assignment/get1HAssignments';
|
|
12
13
|
export * from './assignment/get13CAssignments';
|
|
13
14
|
export * from './ranges/rangesToACS';
|
package/lib-esm/index.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,+BAA+B,CAAC;AAC9C,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAE9C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;
|
|
1
|
+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,+BAA+B,CAAC;AAC9C,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAE9C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAE/C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAE5C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC"}
|
|
@@ -0,0 +1,36 @@
|
|
|
1
|
+
import { signalsToXY } from '../signals/signalsToXY';
|
|
2
|
+
import { predictAll } from './predictAll';
|
|
3
|
+
/**
|
|
4
|
+
* This function will generate an object compatible with NMR-ium
|
|
5
|
+
*
|
|
6
|
+
* @param molecule
|
|
7
|
+
* @param options
|
|
8
|
+
*/
|
|
9
|
+
export async function predictAllSpectra(molecule, options = {}) {
|
|
10
|
+
const predictions = await predictAll(molecule, options.prediction);
|
|
11
|
+
const spectra = [];
|
|
12
|
+
const result = { spectra, molecules: [{ molfile: predictions.molfile }] };
|
|
13
|
+
spectra.push(getProton(predictions.proton, options.simulation));
|
|
14
|
+
return result;
|
|
15
|
+
}
|
|
16
|
+
function getProton(prediction, options) {
|
|
17
|
+
const { x, y } = signalsToXY(prediction.signals, options);
|
|
18
|
+
const spectrum = {
|
|
19
|
+
id: '',
|
|
20
|
+
// todo Array.from is temporary for the developement
|
|
21
|
+
data: { x: Array.from(x), re: Array.from(y), im: null },
|
|
22
|
+
info: {
|
|
23
|
+
nucleus: prediction.nucleus,
|
|
24
|
+
dimension: 1,
|
|
25
|
+
originFrequency: 400,
|
|
26
|
+
baseFrequency: 400,
|
|
27
|
+
pulseSequence: 'prediction',
|
|
28
|
+
experiment: 'proton',
|
|
29
|
+
isFt: true,
|
|
30
|
+
},
|
|
31
|
+
// todo: currently we disable the ranges because there is no ID
|
|
32
|
+
//ranges: { values: prediction.ranges },
|
|
33
|
+
};
|
|
34
|
+
return spectrum;
|
|
35
|
+
}
|
|
36
|
+
//# sourceMappingURL=predictAllSpectra.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"AAEA,OAAO,EAAsB,WAAW,EAAE,MAAM,wBAAwB,CAAC;AAEzE,OAAO,EAAqB,UAAU,EAAE,MAAM,cAAc,CAAC;AAC7D;;;;;GAKG;AAEH,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAGI,EAAE;IAEN,MAAM,WAAW,GAAG,MAAM,UAAU,CAAC,QAAQ,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IACnE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAC1E,OAAO,CAAC,IAAI,CAAC,SAAS,CAAC,WAAW,CAAC,MAAM,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC,CAAC;IAEhE,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,SAAS,CAAC,UAAe,EAAE,OAA4B;IAC9D,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,WAAW,CAAC,UAAU,CAAC,OAAO,EAAE,OAAO,CAAC,CAAC;IAC1D,MAAM,QAAQ,GAAG;QACf,EAAE,EAAE,EAAE;QACN,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,eAAe,EAAE,GAAG;YACpB,aAAa,EAAE,GAAG;YAClB,aAAa,EAAE,YAAY;YAC3B,UAAU,EAAE,QAAQ;YACpB,IAAI,EAAE,IAAI;SACX;QACD,+DAA+D;QAC/D,wCAAwC;KACzC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "7.0
|
|
3
|
+
"version": "7.1.0",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -40,8 +40,8 @@
|
|
|
40
40
|
"devDependencies": {
|
|
41
41
|
"@types/jest": "^27.4.1",
|
|
42
42
|
"cheminfo-build": "^1.1.11",
|
|
43
|
-
"cheminfo-types": "^1.
|
|
44
|
-
"eslint": "^8.
|
|
43
|
+
"cheminfo-types": "^1.1.0",
|
|
44
|
+
"eslint": "^8.10.0",
|
|
45
45
|
"eslint-config-cheminfo-typescript": "^10.3.0",
|
|
46
46
|
"jest": "^27.5.1",
|
|
47
47
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
@@ -52,7 +52,7 @@
|
|
|
52
52
|
"prettier": "^2.5.1",
|
|
53
53
|
"rimraf": "^3.0.2",
|
|
54
54
|
"ts-jest": "^27.1.3",
|
|
55
|
-
"typescript": "^4.
|
|
55
|
+
"typescript": "^4.6.2"
|
|
56
56
|
},
|
|
57
57
|
"dependencies": {
|
|
58
58
|
"binary-search": "^1.3.6",
|
|
@@ -63,10 +63,10 @@
|
|
|
63
63
|
"ml-array-rescale": "^1.3.7",
|
|
64
64
|
"ml-array-sequential-fill": "^1.1.8",
|
|
65
65
|
"ml-array-sum": "^1.1.6",
|
|
66
|
-
"ml-gsd": "^10.1.
|
|
66
|
+
"ml-gsd": "^10.1.2",
|
|
67
67
|
"ml-hclust": "^3.1.0",
|
|
68
|
-
"ml-levenberg-marquardt": "^4.
|
|
69
|
-
"ml-matrix": "^6.
|
|
68
|
+
"ml-levenberg-marquardt": "^4.1.0",
|
|
69
|
+
"ml-matrix": "^6.9.0",
|
|
70
70
|
"ml-matrix-convolution": "^1.0.0",
|
|
71
71
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
72
72
|
"ml-peak-shape-generator": "^4.1.1",
|
|
@@ -75,6 +75,6 @@
|
|
|
75
75
|
"ml-spectra-processing": "^11.0.0",
|
|
76
76
|
"ml-tree-set": "^0.1.1",
|
|
77
77
|
"openchemlib-utils": "^1.9.0",
|
|
78
|
-
"spectrum-generator": "^
|
|
78
|
+
"spectrum-generator": "^8.0.0"
|
|
79
79
|
}
|
|
80
80
|
}
|
package/src/index.ts
CHANGED
|
@@ -10,6 +10,7 @@ export * from './prediction/predictCOSY';
|
|
|
10
10
|
export * from './prediction/predictHSQC';
|
|
11
11
|
export * from './prediction/predictHMBC';
|
|
12
12
|
export * from './prediction/predictAll';
|
|
13
|
+
export * from './prediction/predictAllSpectra';
|
|
13
14
|
|
|
14
15
|
export * from './assignment/get1HAssignments';
|
|
15
16
|
export * from './assignment/get13CAssignments';
|
|
@@ -0,0 +1,48 @@
|
|
|
1
|
+
import type { Molecule } from 'openchemlib';
|
|
2
|
+
|
|
3
|
+
import { OptionsSignalsToXY, signalsToXY } from '../signals/signalsToXY';
|
|
4
|
+
|
|
5
|
+
import { PredictAllOptions, predictAll } from './predictAll';
|
|
6
|
+
/**
|
|
7
|
+
* This function will generate an object compatible with NMR-ium
|
|
8
|
+
*
|
|
9
|
+
* @param molecule
|
|
10
|
+
* @param options
|
|
11
|
+
*/
|
|
12
|
+
|
|
13
|
+
export async function predictAllSpectra(
|
|
14
|
+
molecule: Molecule,
|
|
15
|
+
options: {
|
|
16
|
+
prediction?: PredictAllOptions;
|
|
17
|
+
simulation?: OptionsSignalsToXY;
|
|
18
|
+
} = {},
|
|
19
|
+
) {
|
|
20
|
+
const predictions = await predictAll(molecule, options.prediction);
|
|
21
|
+
const spectra: any[] = [];
|
|
22
|
+
const result = { spectra, molecules: [{ molfile: predictions.molfile }] };
|
|
23
|
+
spectra.push(getProton(predictions.proton, options.simulation));
|
|
24
|
+
|
|
25
|
+
return result;
|
|
26
|
+
}
|
|
27
|
+
|
|
28
|
+
function getProton(prediction: any, options?: OptionsSignalsToXY) {
|
|
29
|
+
const { x, y } = signalsToXY(prediction.signals, options);
|
|
30
|
+
const spectrum = {
|
|
31
|
+
id: '',
|
|
32
|
+
// todo Array.from is temporary for the developement
|
|
33
|
+
data: { x: Array.from(x), re: Array.from(y), im: null },
|
|
34
|
+
info: {
|
|
35
|
+
nucleus: prediction.nucleus,
|
|
36
|
+
dimension: 1,
|
|
37
|
+
originFrequency: 400,
|
|
38
|
+
baseFrequency: 400,
|
|
39
|
+
pulseSequence: 'prediction',
|
|
40
|
+
experiment: 'proton',
|
|
41
|
+
isFt: true,
|
|
42
|
+
},
|
|
43
|
+
// todo: currently we disable the ranges because there is no ID
|
|
44
|
+
//ranges: { values: prediction.ranges },
|
|
45
|
+
};
|
|
46
|
+
|
|
47
|
+
return spectrum;
|
|
48
|
+
}
|