nmr-processing 10.0.4 → 10.0.6
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/datum/FiltersManager.js +1 -0
- package/lib/datum/FiltersManager.js.map +1 -1
- package/lib/datum/data1d/filter1d/baselineCorrection.js +1 -1
- package/lib/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib/prediction/predict.js +14 -25
- package/lib/prediction/predict.js.map +1 -1
- package/lib/prediction/predictCOSY.d.ts +2 -20
- package/lib/prediction/predictCOSY.js +2 -2
- package/lib/prediction/predictCOSY.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +2 -15
- package/lib/prediction/predictCarbon.js +14 -16
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.d.ts +2 -12
- package/lib/prediction/predictHMBC.js +2 -2
- package/lib/prediction/predictHMBC.js.map +1 -1
- package/lib/prediction/predictHSQC.d.ts +2 -12
- package/lib/prediction/predictHSQC.js +2 -2
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.d.ts +2 -9
- package/lib/prediction/predictProton.js +9 -10
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/predictSpectra.d.ts +3 -2
- package/lib/prediction/predictSpectra.js +12 -7
- package/lib/prediction/predictSpectra.js.map +1 -1
- package/lib/prediction/utils/predict2D.d.ts +2 -12
- package/lib/prediction/utils/predict2D.js +9 -9
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/prediction/utils/queryByHOSE.d.ts +2 -1
- package/lib/prediction/utils/queryByHOSE.js +29 -27
- package/lib/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib/ranges/rangesToACS.js.map +1 -1
- package/lib/xyz/xyzAutoSignalsPicking.js +2 -2
- package/lib/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib-esm/datum/FiltersManager.js +1 -0
- package/lib-esm/datum/FiltersManager.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib-esm/prediction/predict.js +15 -26
- package/lib-esm/prediction/predict.js.map +1 -1
- package/lib-esm/prediction/predictCOSY.js +2 -2
- package/lib-esm/prediction/predictCOSY.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js +16 -18
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictHMBC.js +2 -2
- package/lib-esm/prediction/predictHMBC.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js +2 -2
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +9 -10
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/predictSpectra.js +10 -5
- package/lib-esm/prediction/predictSpectra.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js +9 -9
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js +29 -27
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib-esm/ranges/rangesToACS.js.map +1 -1
- package/lib-esm/xyz/xyzAutoSignalsPicking.js +2 -2
- package/lib-esm/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/package.json +2 -2
- package/src/datum/FiltersManager.ts +1 -0
- package/src/datum/data1d/filter1d/baselineCorrection.ts +1 -1
- package/src/prediction/predict.ts +15 -40
- package/src/prediction/predictCOSY.ts +3 -19
- package/src/prediction/predictCarbon.ts +19 -33
- package/src/prediction/predictHMBC.ts +3 -13
- package/src/prediction/predictHSQC.ts +3 -13
- package/src/prediction/predictProton.ts +11 -19
- package/src/prediction/predictSpectra.ts +14 -6
- package/src/prediction/utils/predict2D.ts +13 -29
- package/src/prediction/utils/queryByHOSE.ts +31 -30
- package/src/ranges/rangesToACS.ts +1 -0
- package/src/xyz/xyzAutoSignalsPicking.ts +2 -2
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@@ -1,5 +1,4 @@
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import {
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import { GroupDiastereotopicAtomIDs } from '../GroupDiastereotopicAtomIDs';
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import { TopicMolecule } from 'openchemlib-utils';
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import { PredictionBase1D } from '../PredictionBase1D';
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import { PredictionBase2D } from '../PredictionBase2D';
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import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
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@@ -54,15 +53,6 @@ export interface Predict2DOptions {
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* @default false
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*/
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includeDiagonal?: boolean;
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/**
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* diastereotopic atom ids of the molecule.
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*/
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diaIDs: string[];
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/**
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* grouped diastereotopic atom ids of the molecule.
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*/
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groupedDiaIDs: GroupDiastereotopicAtomIDs[];
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distanceMatrix: number[][];
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}
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export interface PredictOptions {
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[key: string]: PredictProtonOptions | PredictCarbonOptions | undefined;
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C?: PredictCarbonOptions;
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}
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export type Predictions = Record<string, PredictionBase1D | undefined>;
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export declare function predict2D(
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export declare function predict2D(topicMolecule: TopicMolecule, options: Predict2DOptions): Promise<PredictionBase2D>;
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export {};
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@@ -12,19 +12,16 @@ function checkFromTo(options) {
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throw new Error('options from and to are mandatory');
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}
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}
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async function predict2D(
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async function predict2D(topicMolecule, options) {
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checkFromTo(options);
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const
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const pathsInfo = getPossibleCorrelations({
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molecule,
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const { from, to, minLength = 0, maxLength, predictions, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
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const pathsInfo = getPossibleCorrelations(topicMolecule, {
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fromLabel: from,
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toLabel: to,
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diaIDs,
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distanceMatrix,
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minLength,
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maxLength,
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});
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const groupedDiaIDs = topicMolecule.getGroupedDiastereotopicAtomIDs();
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const diaIDswithAtomInfo = [];
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for (const diaID of groupedDiaIDs) {
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diaIDswithAtomInfo.push({
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};
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}
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exports.predict2D = predict2D;
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function getPossibleCorrelations(options) {
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const { fromLabel, toLabel,
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function getPossibleCorrelations(topicMolecule, options) {
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const { fromLabel, toLabel, minLength, maxLength } = options;
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const diaIDs = topicMolecule.diaIDs;
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const molecule = topicMolecule.moleculeWithH;
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const distanceMatrix = topicMolecule.distanceMatrix;
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const fromAtomicNumber = full_1.Molecule.getAtomicNoFromLabel(fromLabel);
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const toAtomicNumber = full_1.Molecule.getAtomicNoFromLabel(toLabel);
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const atomPathInfo = [];
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+
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@@ -13,6 +13,7 @@ export interface Prediction {
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13
13
|
nb: number;
|
|
14
14
|
};
|
|
15
15
|
}
|
|
16
|
-
export declare function queryByHose(
|
|
16
|
+
export declare function queryByHose(diaIDsWithInfo: any, db: DataBaseStructure, options: {
|
|
17
17
|
maxSphereSize: number;
|
|
18
|
+
atomLabel: string;
|
|
18
19
|
}): Prediction[];
|
|
@@ -1,39 +1,41 @@
|
|
|
1
1
|
"use strict";
|
|
2
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
3
|
exports.queryByHose = void 0;
|
|
4
|
-
function queryByHose(
|
|
5
|
-
const { maxSphereSize } = options;
|
|
6
|
-
const
|
|
7
|
-
for (
|
|
4
|
+
function queryByHose(diaIDsWithInfo, db, options) {
|
|
5
|
+
const { maxSphereSize, atomLabel } = options;
|
|
6
|
+
const results = [];
|
|
7
|
+
for (let i = 0; i < diaIDsWithInfo.length; i++) {
|
|
8
|
+
const entry = diaIDsWithInfo[i];
|
|
9
|
+
if (atomLabel && entry.atomLabel !== atomLabel)
|
|
10
|
+
continue;
|
|
8
11
|
let res;
|
|
9
12
|
let level = null;
|
|
10
|
-
for (let k = maxSphereSize;
|
|
11
|
-
if (db[k]) {
|
|
12
|
-
res = db[k][
|
|
13
|
+
for (let k = maxSphereSize; k >= 0; k--) {
|
|
14
|
+
if (db[k]?.[entry.hoses[k]]) {
|
|
15
|
+
res = db[k][entry.hoses[k]];
|
|
13
16
|
level = k;
|
|
17
|
+
break;
|
|
14
18
|
}
|
|
15
19
|
}
|
|
16
|
-
|
|
17
|
-
|
|
18
|
-
|
|
19
|
-
|
|
20
|
-
|
|
21
|
-
|
|
22
|
-
|
|
23
|
-
|
|
24
|
-
|
|
25
|
-
|
|
26
|
-
|
|
27
|
-
|
|
28
|
-
|
|
29
|
-
|
|
30
|
-
|
|
31
|
-
|
|
32
|
-
|
|
33
|
-
toReturn.push(atom);
|
|
34
|
-
}
|
|
20
|
+
const result = {
|
|
21
|
+
diaIDs: [entry.idCode],
|
|
22
|
+
delta: res ? res[0] : null,
|
|
23
|
+
atoms: [i],
|
|
24
|
+
nbAtoms: 1,
|
|
25
|
+
level,
|
|
26
|
+
statistic: res && res.length > 1 // only if DB contains statistics
|
|
27
|
+
? {
|
|
28
|
+
mean: res[1],
|
|
29
|
+
sd: res[2],
|
|
30
|
+
min: res[3],
|
|
31
|
+
max: res[4],
|
|
32
|
+
nb: res[5],
|
|
33
|
+
}
|
|
34
|
+
: undefined,
|
|
35
|
+
};
|
|
36
|
+
results.push(result);
|
|
35
37
|
}
|
|
36
|
-
return
|
|
38
|
+
return results;
|
|
37
39
|
}
|
|
38
40
|
exports.queryByHose = queryByHose;
|
|
39
41
|
//# sourceMappingURL=queryByHOSE.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,
|
|
1
|
+
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,cAAmB,EACnB,EAAqB,EACrB,OAAqD;IAErD,MAAM,EAAE,aAAa,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAE7C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC9C,MAAM,KAAK,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,SAAS,IAAI,KAAK,CAAC,SAAS,KAAK,SAAS;YAAE,SAAS;QAEzD,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YACvC,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE;gBAC3B,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC5B,KAAK,GAAG,CAAC,CAAC;gBACV,MAAM;aACP;SACF;QACD,MAAM,MAAM,GAAG;YACb,MAAM,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;YACtB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;YAC1B,KAAK,EAAE,CAAC,CAAC,CAAC;YACV,OAAO,EAAE,CAAC;YACV,KAAK;YACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC,CAAC,iCAAiC;gBACrD,CAAC,CAAC;oBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;oBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;oBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;oBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;oBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;iBACX;gBACH,CAAC,CAAC,SAAS;SAChB,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAzCD,kCAyCC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;AAAA,+CAA0C;
|
|
1
|
+
{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;AAAA,+CAA0C;AAE1C,uEAAoE;AACpE,mFAAgF;AAIhF,MAAM,aAAa,GAQf;IACF,CAAC,EAAE;QACD,OAAO,EAAE,IAAI;QACb,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;CACF,CAAC;AAmCF,SAAgB,WAAW,CACzB,MAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,CAAC,OAAO,CAAC,OAAO;QAAE,OAAO,CAAC,OAAO,GAAG,IAAI,CAAC;IAC7C,MAAM,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC,CAAC;IACpE,MAAM,cAAc,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC;IAC9C,OAAO,GAAG;QACR,GAAG,cAAc;QACjB,SAAS,EAAE,KAAK;QAChB,MAAM,EAAE,MAAM;QACd,GAAG,OAAO;KACX,CAAC;IAEF,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;IAC5C,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;QAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,OAAO,KAAK,GAAG,KAAK,CAAC;QACvB,CAAC,CAAC,CAAC;KACJ;IAED,IAAI,SAAS,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAC3C,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;QAAE,SAAS,IAAI,GAAG,CAAC;IAE3C,OAAO,SAAS,CAAC;AACnB,CAAC;AA3BD,kCA2BC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,IAAI,GAAG,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC;IACtC,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;QAAE,GAAG,GAAG,IAAI,CAAC;IACjC,MAAM,SAAS,GAAa,EAAE,CAAC;IAC/B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,WAAW,CAAC,KAAK,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC;YAAE,SAAS;QACtD,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,OAAO,CAAC,CAAC;KACtC;IACD,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE;QACxB,OAAO,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACnC;SAAM;QACL,OAAO,EAAE,CAAC;KACX;AACH,CAAC;AAED,SAAS,kBAAkB,CAAC,OAAY;IACtC,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,IAAI,OAAO,GAAG,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC;IACtD,IAAI,OAAO,CAAC,OAAO,EAAE;QACnB,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC;KAC7C;IACD,IAAI,OAAO,CAAC,iBAAiB,EAAE;QAC7B,WAAW,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;KACvE;IACD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE;QAC1B,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC;KAC/C;SAAM;QACL,OAAO,IAAI,MAAM,CAAC;KACnB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,SAAS,CAAC,KAAe,EAAE,SAAmB,EAAE,OAAY;IACnE,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,WAAW,GAAQ,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,CAAC,EAAE,CAAC,CAAC;IAEtC,IAAI,KAAK,CAAC,OAAO,EAAE;QACjB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAClC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC,CACtD,CAAC;KACH;IAED,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;QAC7C,MAAM,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC;QAC9B,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACtB,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;gBAC9B,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;oBACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;gBAC3B,CAAC,CAAC,CAAC;aACJ;YACD,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;YAC3D,OAAO,IAAI,KAAK,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,EAAE,CAAC;YAE9C,IACE,OAAO,CAAC,IAAI,CACV,CAAC,MAAM,EAAE,EAAE,CACT,MAAM,CAAC,YAAY,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,CAAC,CAC7D,EACD;gBACA,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;oBAC5B,WAAW,GAAG,EAAE,CAAC;oBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;wBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;wBACnC,OAAO,IAAI,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;qBACzD;oBACD,MAAM,KAAK,GAAa;wBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;wBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;qBAC5B,CAAC;oBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;oBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;wBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;iBACvE;aACF;YACD,OAAO,IAAI,GAAG,CAAC;SAChB;aAAM;YACL,WAAW,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,SAAS,EAAE;gBAClC,OAAO,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;gBAC5D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;iBAAM;gBACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;gBAC3D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;QAC3D,MAAM,MAAM,GAAQ,EAAE,CAAC;QACvB,YAAY,CAAC,KAAK,EAAE,MA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@@ -28,6 +28,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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28
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Object.defineProperty(exports, "__esModule", { value: true });
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29
29
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exports.xyzAutoSignalsPicking = void 0;
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30
30
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const uuid_1 = require("@lukeed/uuid");
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31
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+
const is_any_array_1 = require("is-any-array");
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31
32
|
const convolution = __importStar(require("ml-matrix-convolution"));
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33
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const matrixPeakFinders = __importStar(require("ml-matrix-peaks-finder"));
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34
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const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
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@@ -36,7 +37,6 @@ const determineRealTop_1 = require("../peaks/util/determineRealTop");
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36
37
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const getKernel_1 = require("../peaks/util/getKernel");
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38
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const PeakOptimizer = __importStar(require("../peaks/util/peakOptimizer"));
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38
39
|
const padData_1 = require("./util/padData");
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39
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-
const is_any_array_1 = require("is-any-array");
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40
40
|
const smallFilter = [
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[0, 0, 1, 2, 2, 2, 1, 0, 0],
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42
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[0, 1, 4, 7, 7, 7, 4, 1, 0],
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@@ -51,7 +51,7 @@ const smallFilter = [
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51
51
|
function xyzAutoSignalsPicking(spectraData, options) {
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52
52
|
const { sizeToPad = 14, realTopDetection = true, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
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53
53
|
let { thresholdFactor = 0.5 } = options;
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54
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-
if ((0, is_any_array_1.isAnyArray)(observedFrequencies)) {
|
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54
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+
if (!(0, is_any_array_1.isAnyArray)(observedFrequencies)) {
|
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55
55
|
throw new Error('observedFrequencies is mandatory');
|
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56
56
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}
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57
|
thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
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@@ -1 +1 @@
|
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1
|
-
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,uCAAgD;AAEhD,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,+DAA4D;AAC5D,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,4CAAyC;
|
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1
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+
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|
+
{"version":3,"file":"FiltersManager.js","sourceRoot":"","sources":["../../src/datum/FiltersManager.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,EAAE,MAAM,cAAc,CAAC;AAIlC,OAAO,EAAE,WAAW,EAAE,MAAM,0BAA0B,CAAC;AACvD,OAAO,EAAE,WAAW,EAAE,MAAM,0BAA0B,CAAC;AAEvD,OAAO,EAAE,OAAO,EAAE,MAAM,WAAW,CAAC;AAEpC,OAAO,EAAE,eAAe,EAAE,MAAM,gCAAgC,CAAC;AACjE,OAAO,EAAE,WAAW,EAAE,MAAM,4BAA4B,CAAC;AACzD,OAAO,EAAE,YAAY,EAAE,MAAM,6BAA6B,CAAC;AAE3D,OAAO,EAAE,WAAW,EAAE,MAAM,4BAA4B,CAAC;AAQzD,SAAS,iBAAiB,CAAC,KAAwB;IACjD,KAAK,CAAC,IAAI;QACR,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC;YACxB,CAAC,CAAC,WAAW,CAAC,KAAK,CAAC,YAAyB,CAAC;YAC9C,CAAC,CAAC,WAAW,CAAC,KAAK,CAAC,YAAyB,CAAC,CAAC;IAEnD,MAAM,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;IAC/B,IAAI,YAAY,EAAE;QAChB,KAAK,CAAC,IAAI,GAAG,EAAE,GAAG,YAAY,EAAE,CAAC;KAClC;AACH,CAAC;AACD,wEAAwE;AACxE,SAAS,UAAU,CAAC,KAAwB;IAC1C,IAAI,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC,EAAE;QAC9B,WAAW,CAAC,KAAgB,CAAC,CAAC;QAC9B,YAAY,CAAC,KAAgB,CAAC,CAAC;QAC/B,eAAe,CAAC,KAAgB,CAAC,CAAC;KACnC;SAAM,IAAI,KAAK,CAAC,IAAI,CAAC,SAAS,KAAK,CAAC,EAAE;QACrC,WAAW,CAAC,KAAgB,CAAC,CAAC;KAC/B;AACH,CAAC;AAaD;;GAEG;AACH,MAAM,UAAU,WAAW,CACzB,KAAwB,EACxB,UAAwB,EAAE,EAC1B,UAA8B,EAAE;IAEhC,MAAM,EAAE,YAAY,GAAG,KAAK,EAAE,WAAW,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,SAAS,GAAG,KAAK,CAAC;IACtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,MAAM,YAAY,GAAG;YACnB,IAAI,EAAE,MAAM,CAAC,IAAI;YACjB,KAAK,EAAE,OAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,IAAI;YAChC,KAAK,EAAE,MAAM,CAAC,KAAK;SACpB,CAAC;QACF,MAAM,cAAc,GAAG,eAAe,CAAC,KAAK,EAAE,MAAM,CAAC,IAAI,CAAC,CAAC;QAC3D,MAAM,aAAa,GACjB,eAAe,IAAI,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1D,IAAI,cAAc,EAAE;YAClB,MAAM,YAAY,GAAG,OAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,MAAM,CAC9C,cAAc,CAAC,KAAK,EACpB,YAAY,CAAC,KAAK,CACnB,CAAC;YACF,IAAI,YAAY,CAAC,IAAI,EAAE;gBACrB,IAAI,CAAC,SAAS,EAAE;oBACd,SAAS,GAAG,IAAI,CAAC;iBAClB;gBACD,IAAI,YAAY,CAAC,MAAM,IAAI,IAAI,IAAI,YAAY,CAAC,MAAM,KAAK,SAAS,EAAE;oBACpE,aAAa,CAAC,KAAK,EAAE,cAAc,CAAC,EAAE,EAAE,YAAY,CAAC,MAAM,CAAC,CAAC;iBAC9D;aACF;iBAAM;gBACL,SAAS,CAAC,KAAK,EAAE,YAAY,EAAE,EAAE,aAAa,EAAE,WAAW,EAAE,CAAC,CAAC;aAChE;SACF;aAAM;YACL,SAAS,CAAC,KAAK,EAAE,YAAY,EAAE,EAAE,aAAa,EAAE,WAAW,EAAE,CAAC,CAAC;SAChE;KACF;IACD,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,KAAK,CAAC,CAAC;KACvB;SAAM,IAAI,SAAS,EAAE;QACpB,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,IAAI,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,EAAE;YAChE,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;SACzD;aAAM;YACL,cAAc,CAAC,KAAK,CAAC,CAAC;SACvB;KACF;SAAM;QACL,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,OAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,MAAM,CAAC,KAAK,CAAC,CAAC;SACjD;KACF;IACD,UAAU,CAAC,KAAK,CAAC,CAAC;AACpB,CAAC;AAED,SAAS,YAAY,CAAC,KAAwB,EAAE,EAAU;IACxD,MAAM,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,KAAK,EAAE,CAAC,CAAC;IAC5D,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,KAAK,KAAK,GAAG,CAAC,EAAE;QACtC,OAAO,IAAI,CAAC;KACb;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,MAAM,UAAU,eAAe,CAAC,KAAwB,EAAE,UAAkB;IAC1E,OAAO,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,KAAK,UAAU,CAAC,CAAC;AAC1D,CAAC;AAED,MAAM,UAAU,cAAc,CAAC,KAAwB,EAAE,OAAkB;IACzE,MAAM,QAAQ,GAAG,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC;IAC1C,YAAY,CAAC,KAAK,EAAE,IAAI,EAAE,IAAI,EAAE,QAAQ,CAAC,CAAC;AAC5C,CAAC;AAED,eAAe;AACf,MAAM,UAAU,YAAY,CAC1B,KAAwB,EACxB,EAAiB,EACjB,OAAuB,EACvB,OAAkB;IAElB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;IACvC,IAAI,EAAE,EAAE;QACN,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;YAC3C,OAAO,EAAE,GAAG,MAAM,EAAE,IAAI,EAAE,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC;QACvE,CAAC,CAAC,CAAC;KACJ;IAED,iBAAiB,CAAC,KAAK,CAAC,CAAC;IAEzB,MAAM,QAAQ,GAAG,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC;IAE1C,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,QAAQ,CAAC,MAAM,EAAE,WAAW,EAAE,EAAE;QACtE,MAAM,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,GAAG;YAC3B,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC;SAC9B,CAAC;QAEF,IAAI,MAAM,CAAC,IAAI,EAAE;YACf,IAAI;gBACF,OAAO,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,MAAM,CAAC,KAAK,CAAC,CAAC;aACjD;YAAC,OAAO,KAAU,EAAE;gBACnB,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC,GAAG;oBAC3B,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,CAAC;oBAC7B,KAAK,EAAE,KAAK,CAAC,OAAO;iBACrB,CAAC;aACH;SACF;KACF;IACD,UAAU,CAAC,KAAK,CAAC,CAAC;AACpB,CAAC;AAED,MAAM,UAAU,YAAY,CAAC,KAAwB,EAAE,EAAW;IAChE,uFAAuF;IACvF,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO;SAC1B,KAAK,CAAC,CAAC,CAAC;SACR,MAAM,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;IAEvE,iBAAiB,CAAC,KAAK,CAAC,CAAC;IAEzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG;YACjB,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC;SACpB,CAAC;QAEF,IAAI,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,IAAI,EAAE;YACzB,MAAM,EAAE,IAAI,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC;YACzC,IAAI;gBACF,OAAO,CAAC,IAAI,CAAC,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,CAAC;aACnC;YAAC,OAAO,KAAU,EAAE;gBACnB,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG;oBACjB,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC,CAAC;oBACnB,KAAK,EAAE,KAAK,CAAC,OAAO;iBACrB,CAAC;aACH;SACF;KACF;IACD,UAAU,CAAC,KAAK,CAAC,CAAC;AACpB,CAAC;AAMD,MAAM,UAAU,SAAS,CACvB,KAAwB,EACxB,aAA2B,EAC3B,UAA4B,EAAE;IAE9B,MAAM,EAAE,WAAW,EAAE,aAAa,GAAG,IAAI,EAAE,GAAG,OAAO,CAAC;IACtD,MAAM,EAAE,GAAG,EAAE,EAAE,CAAC;IAEhB,MAAM,MAAM,GAAG;QACb,GAAG,aAAa;QAChB,EAAE;QACF,IAAI,EAAE,IAAI;QACV,aAAa;KACd,CAAC;IAEF,IAAI,OAAO,WAAW,KAAK,QAAQ,IAAI,WAAW,KAAK,CAAC,CAAC,EAAE;QACzD,KAAK,CAAC,OAAO,GAAG;YACd,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC,EAAE,WAAW,GAAG,CAAC,CAAC;YAC1C,MAAM;YACN,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;SACxC,CAAC;KACH;SAAM;QACL,KAAK,CAAC,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KAC5B;AACH,CAAC;AAED,SAAS,aAAa,CAAC,KAAwB,EAAE,QAAgB,EAAE,KAAU;IAC3E,0CAA0C;IAC1C,MAAM,KAAK,GAAG,KAAK,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,EAAE,KAAK,QAAQ,CAAC,CAAC;IAChE,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,GAAG;QACrB,GAAG,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC;QACvB,KAAK;KACN,CAAC;AACJ,CAAC"}
|
|
@@ -5,7 +5,7 @@ export const id = 'baselineCorrection';
|
|
|
5
5
|
export const name = 'Baseline correction';
|
|
6
6
|
export const DOMAIN_UPDATE_RULES = {
|
|
7
7
|
updateXDomain: false,
|
|
8
|
-
updateYDomain:
|
|
8
|
+
updateYDomain: false,
|
|
9
9
|
};
|
|
10
10
|
export function apply(datum1D, options) {
|
|
11
11
|
if (!isApplicable(datum1D)) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":"AAAA,OAAO,MAAM,MAAM,WAAW,CAAC;AAC/B,OAAO,kBAAkB,MAAM,mCAAmC,CAAC;AACnE,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AAKxD,MAAM,CAAC,MAAM,EAAE,GAAG,oBAAoB,CAAC;AACvC,MAAM,CAAC,MAAM,IAAI,GAAG,qBAAqB,CAAC;AAC1C,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,
|
|
1
|
+
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":"AAAA,OAAO,MAAM,MAAM,WAAW,CAAC;AAC/B,OAAO,kBAAkB,MAAM,mCAAmC,CAAC;AACnE,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AAKxD,MAAM,CAAC,MAAM,EAAE,GAAG,oBAAoB,CAAC;AACvC,MAAM,CAAC,MAAM,IAAI,GAAG,qBAAqB,CAAC;AAC1C,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,KAAK;CACrB,CAAC;AAyBF,MAAM,UAAU,KAAK,CAAC,OAAgB,EAAE,OAAkC;IACxE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IACD,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC;IAE/B,IAAI,SAAS,CAAC;IACd,QAAQ,SAAS,EAAE;QACjB,KAAK,QAAQ;YACX,SAAS,GAAG,MAAM,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,SAAS,CAAC;YAC7C,MAAM;QACR,KAAK,YAAY;YACf;gBACE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;gBAClC,MAAM,OAAO,GAAG,eAAe,CAC7B,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE,EACZ,EAAE,cAAc,EAAE,IAAI,EAAE,KAAK,EAAE,CAChC,CAAC;gBACF,MAAM,MAAM,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC,EAAE;oBACtD,iBAAiB,EAAE,MAAM;iBAC1B,CAAC,CAAC;gBACH,MAAM,EAAE,UAAU,EAAE,GAAG,MAAM,CAAC;gBAC9B,SAAS,GAAG,IAAI,YAAY,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;gBACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBAClC,SAAS,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;iBACjD;aACF;YAED,MAAM;QACR;YACE,4EAA4E;YAC5E,MAAM,IAAI,KAAK,CAAC,0CAA0C,SAAS,EAAE,CAAC,CAAC;KAC1E;IAED,MAAM,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,EAAE,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;AACjD,CAAC;AAED,MAAM,UAAU,YAAY,CAAC,OAAgB;IAC3C,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IACrC,OAAO,KAAK,CAAC;AACf,CAAC;AAED,MAAM,UAAU,MAAM,CACpB,aAAwC,EACxC,QAAmC;IAEnC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,QAAQ;KACjB,CAAC;AACJ,CAAC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import {
|
|
1
|
+
import { TopicMolecule } from 'openchemlib-utils';
|
|
2
2
|
import { predictCOSY } from './predictCOSY';
|
|
3
3
|
import { predictCarbon } from './predictCarbon';
|
|
4
4
|
import { predictHMBC } from './predictHMBC';
|
|
@@ -34,27 +34,17 @@ export async function predict(molecule, options = {}) {
|
|
|
34
34
|
hmbc: {},
|
|
35
35
|
cosy: {},
|
|
36
36
|
}, } = options;
|
|
37
|
-
const
|
|
38
|
-
maxSphereSize: predictOptions?.C?.maxSphereSize,
|
|
39
|
-
});
|
|
40
|
-
const { diaIDs = [], moleculeWithHydrogens, hoses, molfileWithH, distanceMatrix, } = hoseCodesAndInfo;
|
|
41
|
-
const groupedDiaIDs = groupDiastereotopicAtomIDs(diaIDs, moleculeWithHydrogens);
|
|
37
|
+
const topicMolecule = new TopicMolecule(molecule);
|
|
42
38
|
const protonPrediction = shouldPredict('H', predictOptions)
|
|
43
|
-
? await predictProton(
|
|
39
|
+
? await predictProton(topicMolecule, {
|
|
44
40
|
...predictOptions?.H,
|
|
45
|
-
diaIDs,
|
|
46
|
-
distanceMatrix,
|
|
47
41
|
})
|
|
48
42
|
: undefined;
|
|
49
43
|
const carbonPrediction = shouldPredict('C', predictOptions)
|
|
50
|
-
? await predictCarbon(
|
|
51
|
-
...predictOptions?.C,
|
|
52
|
-
molfile: molfileWithH,
|
|
53
|
-
groupedDiaIDs,
|
|
54
|
-
hoses,
|
|
55
|
-
})
|
|
44
|
+
? await predictCarbon(topicMolecule, predictOptions?.C)
|
|
56
45
|
: undefined;
|
|
57
46
|
const spectra = {};
|
|
47
|
+
const diaIDs = topicMolecule.diaIDs;
|
|
58
48
|
const predictions = {};
|
|
59
49
|
if (check1DPrediction(protonPrediction, diaIDs)) {
|
|
60
50
|
predictions.H = protonPrediction;
|
|
@@ -66,20 +56,14 @@ export async function predict(molecule, options = {}) {
|
|
|
66
56
|
if ('C' in predictOptions)
|
|
67
57
|
spectra.carbon = carbonPrediction;
|
|
68
58
|
}
|
|
69
|
-
const optionsTwoD = {
|
|
70
|
-
predictions,
|
|
71
|
-
joinDistance,
|
|
72
|
-
distanceMatrix,
|
|
73
|
-
groupedDiaIDs,
|
|
74
|
-
diaIDs,
|
|
75
|
-
};
|
|
76
59
|
for (const key in predictOptions) {
|
|
77
60
|
if (key === 'H' || key === 'C')
|
|
78
61
|
continue;
|
|
79
62
|
const { predictor, required, message } = toPredict[key];
|
|
80
63
|
if (required.every((key) => key in predictions)) {
|
|
81
|
-
spectra[key] = await predictor(
|
|
82
|
-
|
|
64
|
+
spectra[key] = await predictor(topicMolecule, {
|
|
65
|
+
predictions,
|
|
66
|
+
joinDistance,
|
|
83
67
|
...predictOptions[key],
|
|
84
68
|
});
|
|
85
69
|
}
|
|
@@ -88,8 +72,13 @@ export async function predict(molecule, options = {}) {
|
|
|
88
72
|
}
|
|
89
73
|
}
|
|
90
74
|
return {
|
|
91
|
-
|
|
92
|
-
|
|
75
|
+
diaIDs: topicMolecule.diaIDs,
|
|
76
|
+
hoses: topicMolecule.hoseCodes,
|
|
77
|
+
distanceMatrix: topicMolecule.distanceMatrix,
|
|
78
|
+
moleculeWithHydrogens: topicMolecule.moleculeWithH,
|
|
79
|
+
groupedDiaIDs: topicMolecule.getGroupedDiastereotopicAtomIDs(),
|
|
80
|
+
molfile: topicMolecule.toMolfile(),
|
|
81
|
+
molfileWithH: topicMolecule.toMolfileWithH(),
|
|
93
82
|
spectra,
|
|
94
83
|
};
|
|
95
84
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predict.js","sourceRoot":"","sources":["../../src/prediction/predict.ts"],"names":[],"mappings":"AAEA,OAAO,
|
|
1
|
+
{"version":3,"file":"predict.js","sourceRoot":"","sources":["../../src/prediction/predict.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,aAAa,EAAE,MAAM,mBAAmB,CAAC;AAIlD,OAAO,EAAE,WAAW,EAAsB,MAAM,eAAe,CAAC;AAChE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,WAAW,EAAsB,MAAM,eAAe,CAAC;AAChE,OAAO,EAAE,WAAW,EAAsB,MAAM,eAAe,CAAC;AAChE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,aAAa,EAAE,MAAM,uBAAuB,CAAC;AA4BtD,MAAM,SAAS,GAAc;IAC3B,IAAI,EAAE;QACJ,SAAS,EAAE,WAAW;QACtB,QAAQ,EAAE,CAAC,GAAG,CAAC;QACf,OAAO,EAAE,8DAA8D;KACxE;IACD,IAAI,EAAE;QACJ,SAAS,EAAE,WAAW;QACtB,QAAQ,EAAE,CAAC,GAAG,EAAE,GAAG,CAAC;QACpB,OAAO,EACL,8EAA8E;KACjF;IACD,IAAI,EAAE;QACJ,SAAS,EAAE,WAAW;QACtB,QAAQ,EAAE,CAAC,GAAG,EAAE,GAAG,CAAC;QACpB,OAAO,EACL,8EAA8E;KACjF;CACF,CAAC;AAoCF;;;GAGG;AACH,MAAM,CAAC,KAAK,UAAU,OAAO,CAC3B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,MAAM,EACJ,MAAM,EACN,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG;QACf,CAAC,EAAE,EAAE;QACL,CAAC,EAAE,EAAE;QACL,IAAI,EAAE,EAAE;QACR,IAAI,EAAE,EAAE;QACR,IAAI,EAAE,EAAE;KACwB,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,aAAa,CAAC,QAAQ,CAAC,CAAC;IAElD,MAAM,gBAAgB,GAAG,aAAa,CAAC,GAAG,EAAE,cAAc,CAAC;QACzD,CAAC,CAAC,MAAM,aAAa,CAAC,aAAa,EAAE;YACjC,GAAG,cAAc,EAAE,CAAC;SACrB,CAAC;QACJ,CAAC,CAAC,SAAS,CAAC;IAEd,MAAM,gBAAgB,GAAG,aAAa,CAAC,GAAG,EAAE,cAAc,CAAC;QACzD,CAAC,CAAC,MAAM,aAAa,CAAC,aAAa,EAAE,cAAc,EAAE,CAAC,CAAC;QACvD,CAAC,CAAC,SAAS,CAAC;IAEd,MAAM,OAAO,GAAQ,EAAE,CAAC;IACxB,MAAM,MAAM,GAAG,aAAa,CAAC,MAAM,CAAC;IACpC,MAAM,WAAW,GAAqC,EAAE,CAAC;IACzD,IAAI,iBAAiB,CAAC,gBAAgB,EAAE,MAAM,CAAC,EAAE;QAC/C,WAAW,CAAC,CAAC,GAAG,gBAAgB,CAAC;QACjC,IAAI,GAAG,IAAI,cAAc;YAAE,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KAC9D;IACD,IAAI,iBAAiB,CAAC,gBAAgB,EAAE,MAAM,CAAC,EAAE;QAC/C,WAAW,CAAC,CAAC,GAAG,gBAAgB,CAAC;QACjC,IAAI,GAAG,IAAI,cAAc;YAAE,OAAO,CAAC,MAAM,GAAG,gBAAgB,CAAC;KAC9D;IAED,KAAK,MAAM,GAAG,IAAI,cAAc,EAAE;QAChC,IAAI,GAAG,KAAK,GAAG,IAAI,GAAG,KAAK,GAAG;YAAE,SAAS;QACzC,MAAM,EAAE,SAAS,EAAE,QAAQ,EAAE,OAAO,EAAE,GAAG,SAAS,CAAC,GAAsB,CAAC,CAAC;QAC3E,IAAI,QAAQ,CAAC,KAAK,CAAC,CAAC,GAAG,EAAE,EAAE,CAAC,GAAG,IAAI,WAAW,CAAC,EAAE;YAC/C,OAAO,CAAC,GAAG,CAAC,GAAG,MAAM,SAAS,CAAC,aAAa,EAAE;gBAC5C,WAAW;gBACX,YAAY;gBACZ,GAAG,cAAc,CAAC,GAA0C,CAAC;aAC9D,CAAC,CAAC;SACJ;aAAM,IAAI,MAAM,EAAE;YACjB,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;SACtB;KACF;IAED,OAAO;QACL,MAAM,EAAE,aAAa,CAAC,MAAM;QAC5B,KAAK,EAAE,aAAa,CAAC,SAAS;QAC9B,cAAc,EAAE,aAAa,CAAC,cAAc;QAC5C,qBAAqB,EAAE,aAAa,CAAC,aAAa;QAClD,aAAa,EAAE,aAAa,CAAC,+BAA+B,EAAE;QAC9D,OAAO,EAAE,aAAa,CAAC,SAAS,EAAE;QAClC,YAAY,EAAE,aAAa,CAAC,cAAc,EAAE;QAC5C,OAAO;KACR,CAAC;AACJ,CAAC;AAED,SAAS,iBAAiB,CACxB,UAA6B,EAC7B,SAAmB,EAAE;IAErB,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,GAAG,UAAU,CAAC;IAC/B,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"}
|
|
@@ -3,9 +3,9 @@ import { predict2D } from './utils/predict2D';
|
|
|
3
3
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
4
4
|
* @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
|
|
5
5
|
*/
|
|
6
|
-
export async function predictCOSY(
|
|
6
|
+
export async function predictCOSY(topicMolecule, options) {
|
|
7
7
|
const { minLength = 2, maxLength = 3, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = true, } = options;
|
|
8
|
-
return predict2D(
|
|
8
|
+
return predict2D(topicMolecule, {
|
|
9
9
|
...options,
|
|
10
10
|
from: 'H',
|
|
11
11
|
to: 'H',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AAkC9C;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,WAAW,CAC/B,aAA4B,EAC5B,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,aAAa,EAAE;QAC9B,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;QACZ,eAAe;KAChB,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -1,9 +1,7 @@
|
|
|
1
|
-
import { v4
|
|
1
|
+
import { v4 } from '@lukeed/uuid';
|
|
2
2
|
import { setIDs } from '../peaks/util/setIDs';
|
|
3
3
|
import { signalsToRanges } from '../signals/signalsToRanges';
|
|
4
4
|
import { fetchPrediction } from './utils/fetchPrediction';
|
|
5
|
-
import { getFilteredIDiaIDs } from './utils/getFilteredIDiaIDs';
|
|
6
|
-
import { isMolfileNotEmpty } from './utils/isMolfileNotEmpty';
|
|
7
5
|
import { queryByHose } from './utils/queryByHOSE';
|
|
8
6
|
function checkFromPrediction(signal) {
|
|
9
7
|
if (!signal.atoms)
|
|
@@ -17,12 +15,9 @@ function checkFromPrediction(signal) {
|
|
|
17
15
|
* Make a query to a hose code based database to predict carbon chemical shift
|
|
18
16
|
* @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
|
|
19
17
|
*/
|
|
20
|
-
export async function predictCarbon(options) {
|
|
21
|
-
const {
|
|
22
|
-
if (
|
|
23
|
-
return fetchPrediction(molfile, { webserviceURL });
|
|
24
|
-
}
|
|
25
|
-
else if (!isMolfileNotEmpty(molfile)) {
|
|
18
|
+
export async function predictCarbon(topicMolecule, options = {}) {
|
|
19
|
+
const { database, webserviceURL = 'https://nmr-prediction.service.zakodium.com/v1/predict/carbon', } = options;
|
|
20
|
+
if (topicMolecule.molecule.getAllAtoms() === 0) {
|
|
26
21
|
return {
|
|
27
22
|
nucleus: '13C',
|
|
28
23
|
joinedSignals: [],
|
|
@@ -31,18 +26,21 @@ export async function predictCarbon(options) {
|
|
|
31
26
|
};
|
|
32
27
|
}
|
|
33
28
|
if (!database) {
|
|
34
|
-
|
|
29
|
+
const molfile = topicMolecule.toMolfile();
|
|
30
|
+
return fetchPrediction(molfile, { webserviceURL });
|
|
35
31
|
}
|
|
36
32
|
const maxLevel = database.length - 1;
|
|
37
33
|
let { maxSphereSize = maxLevel } = options;
|
|
38
34
|
if (maxSphereSize > maxLevel)
|
|
39
35
|
maxSphereSize = maxLevel;
|
|
40
|
-
const
|
|
41
|
-
|
|
42
|
-
|
|
43
|
-
|
|
44
|
-
|
|
36
|
+
const hoseCodes = topicMolecule.hoseCodes;
|
|
37
|
+
const diaIDsWithInfo = topicMolecule.diaIDsAndInfo.map((entry, index) => ({
|
|
38
|
+
...entry,
|
|
39
|
+
hoses: hoseCodes[index],
|
|
40
|
+
}));
|
|
41
|
+
const predictions = queryByHose(diaIDsWithInfo, database, {
|
|
45
42
|
maxSphereSize,
|
|
43
|
+
atomLabel: 'C',
|
|
46
44
|
});
|
|
47
45
|
const signals = formatSignals(predictions);
|
|
48
46
|
const joinedSignals = joinSignalByDiaID(signals);
|
|
@@ -56,10 +54,10 @@ export async function predictCarbon(options) {
|
|
|
56
54
|
function formatSignals(predictions) {
|
|
57
55
|
const signals = [];
|
|
58
56
|
for (const prediction of predictions) {
|
|
59
|
-
const {
|
|
57
|
+
const { nbAtoms, atoms, delta, diaIDs, statistic } = prediction;
|
|
60
58
|
const signal = {
|
|
61
|
-
id:
|
|
62
|
-
delta: delta
|
|
59
|
+
id: v4(),
|
|
60
|
+
delta: delta ?? NaN,
|
|
63
61
|
atoms,
|
|
64
62
|
diaIDs,
|
|
65
63
|
multiplicity: 's',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,EAAE,MAAM,cAAc,CAAC;AAGlC,OAAO,EAAE,MAAM,EAAE,MAAM,sBAAsB,CAAC;AAE9C,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AA0B9D,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,aAA4B,EAC5B,UAAgC,EAAE;IAElC,MAAM,EACJ,QAAQ,EACR,aAAa,GAAG,+DAA+D,GAChF,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,CAAC,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC,EAAE;QAC9C,OAAO;YACL,OAAO,EAAE,KAAK;YACd,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;SACX,CAAC;KACH;IAED,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,OAAO,GAAG,aAAa,CAAC,SAAS,EAAE,CAAC;QAC1C,OAAO,eAAe,CAAC,OAAO,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACpD;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,SAAS,GAAG,aAAa,CAAC,SAAS,CAAC;IAC1C,MAAM,cAAc,GAAG,aAAa,CAAC,aAAa,CAAC,GAAG,CACpD,CAAC,KAAU,EAAE,KAAa,EAAE,EAAE,CAAC,CAAC;QAC9B,GAAG,KAAK;QACR,KAAK,EAAE,SAAS,CAAC,KAAK,CAAC;KACxB,CAAC,CACH,CAAC;IAEF,MAAM,WAAW,GAAG,WAAW,CAAC,cAAc,EAAE,QAAQ,EAAE;QACxD,aAAa;QACb,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO,EAAE,KAAK;QACd,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;KACvC,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,EAAE,EAAE,EAAE,EAAE;YACR,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,MAAM,aAAa,GAA2C,EAAE,CAAC;IACjE,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,MAAM,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;AAC9C,CAAC"}
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { predict2D } from './utils/predict2D';
|
|
2
|
-
export async function predictHMBC(
|
|
2
|
+
export async function predictHMBC(topicMolecule, options) {
|
|
3
3
|
const { minLength = 2, maxLength = 3, joinDistance = { H: 0.05, C: 0.5 }, } = options;
|
|
4
|
-
return predict2D(
|
|
4
|
+
return predict2D(topicMolecule, {
|
|
5
5
|
...options,
|
|
6
6
|
from: 'H',
|
|
7
7
|
to: 'C',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AAoC9C,MAAM,CAAC,KAAK,UAAU,WAAW,CAC/B,aAA4B,EAC5B,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,aAAa,EAAE;QAC9B,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;KACb,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -3,9 +3,9 @@ import { predict2D } from './utils/predict2D';
|
|
|
3
3
|
* Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
|
|
4
4
|
* @returns {Promise<object>} - object with molfile, diaIDs, 2D signals joined signals and zones.
|
|
5
5
|
*/
|
|
6
|
-
export async function predictHSQC(
|
|
6
|
+
export async function predictHSQC(topicMolecule, options) {
|
|
7
7
|
const { minLength = 1, maxLength = 1, joinDistance = { H: 0.05, C: 0.5 }, } = options;
|
|
8
|
-
return predict2D(
|
|
8
|
+
return predict2D(topicMolecule, {
|
|
9
9
|
...options,
|
|
10
10
|
from: 'H',
|
|
11
11
|
to: 'C',
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AA8B9C;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,WAAW,CAC/B,aAA4B,EAC5B,OAA2B;IAE3B,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,aAAa,EAAE;QAC9B,GAAG,OAAO;QACV,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,YAAY;KACb,CAAC,CAAC;AACL,CAAC"}
|