nmr-processing 3.3.3 → 4.0.0
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/CHANGELOG.md +38 -0
- package/lib/assignment/get13CAssignments.d.ts +35 -0
- package/lib/assignment/get13CAssignments.js +54 -0
- package/lib/assignment/get13CAssignments.js.map +1 -0
- package/lib/assignment/get1HAssignments.d.ts +42 -0
- package/lib/assignment/get1HAssignments.js +55 -0
- package/lib/assignment/get1HAssignments.js.map +1 -0
- package/lib/assignment/utils/buildAssignments.d.ts +33 -0
- package/lib/assignment/utils/buildAssignments.js +93 -0
- package/lib/assignment/utils/buildAssignments.js.map +1 -0
- package/lib/assignment/utils/createMapPossibleAssignments.d.ts +15 -0
- package/lib/assignment/utils/createMapPossibleAssignments.js +51 -0
- package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -0
- package/lib/assignment/utils/exploreTreeRec.d.ts +22 -0
- package/lib/assignment/utils/exploreTreeRec.js +77 -0
- package/lib/assignment/utils/exploreTreeRec.js.map +1 -0
- package/lib/assignment/utils/generateID.d.ts +1 -0
- package/lib/assignment/utils/generateID.js +13 -0
- package/lib/assignment/utils/generateID.js.map +1 -0
- package/lib/assignment/utils/partialScore.d.ts +16 -0
- package/lib/assignment/utils/partialScore.js +91 -0
- package/lib/assignment/utils/partialScore.js.map +1 -0
- package/lib/index.d.ts +2 -5
- package/lib/index.js +2 -5
- package/lib/index.js.map +1 -1
- package/lib/peaks/peaksFilterImpurities.js +1 -1
- package/lib/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib/peaks/peaksToRanges.js +11 -17
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/util/determineRealTop.js +3 -2
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/jAnalyzer.js +33 -35
- package/lib/peaks/util/jAnalyzer.js.map +1 -1
- package/lib/ranges/rangesToXY.d.ts +2 -2
- package/lib/ranges/rangesToXY.js +10 -2
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signals/signals2DToZ.d.ts +2 -2
- package/lib/signals/signalsToXY.d.ts +2 -2
- package/lib/signals/simulation/simulate1D.d.ts +4 -3
- package/lib/signals/simulation/simulate1D.js.map +1 -1
- package/lib/types/NMRPeak1D.d.ts +2 -9
- package/lib/types/NMRRange.d.ts +1 -0
- package/lib/types/NMRSignal1D.d.ts +3 -2
- package/lib/types/NMRSignal2D.d.ts +1 -0
- package/lib/types/NMRZone.d.ts +4 -3
- package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
- package/lib/xy/xyAutoPeaksPicking.js +3 -3
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js +47 -0
- package/lib-esm/assignment/get13CAssignments.js.map +1 -0
- package/lib-esm/assignment/get1HAssignments.js +48 -0
- package/lib-esm/assignment/get1HAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/buildAssignments.js +86 -0
- package/lib-esm/assignment/utils/buildAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js +47 -0
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/exploreTreeRec.js +73 -0
- package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -0
- package/lib-esm/assignment/utils/generateID.js +10 -0
- package/lib-esm/assignment/utils/generateID.js.map +1 -0
- package/lib-esm/assignment/utils/partialScore.js +87 -0
- package/lib-esm/assignment/utils/partialScore.js.map +1 -0
- package/lib-esm/index.js +2 -5
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +11 -17
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js +4 -3
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/jAnalyzer.js +33 -35
- package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
- package/lib-esm/ranges/rangesToXY.js +10 -2
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/package.json +4 -4
- package/src/assignment/get13CAssignments.ts +100 -0
- package/src/assignment/get1HAssignments.ts +116 -0
- package/src/assignment/utils/buildAssignments.ts +155 -0
- package/src/assignment/utils/createMapPossibleAssignments.ts +76 -0
- package/src/assignment/utils/exploreTreeRec.ts +138 -0
- package/src/assignment/utils/generateID.ts +11 -0
- package/src/assignment/utils/partialScore.ts +128 -0
- package/src/index.ts +3 -6
- package/src/peaks/peaksFilterImpurities.ts +1 -1
- package/src/peaks/peaksToRanges.ts +12 -19
- package/src/peaks/util/determineRealTop.ts +4 -6
- package/src/peaks/util/jAnalyzer.ts +34 -36
- package/src/ranges/rangesToXY.ts +14 -7
- package/src/signals/signals2DToZ.ts +2 -2
- package/src/signals/signalsToXY.ts +2 -2
- package/src/signals/simulation/simulate1D.ts +4 -3
- package/src/types/NMRPeak1D.ts +3 -9
- package/src/types/NMRRange.ts +1 -0
- package/src/types/NMRSignal1D.ts +3 -3
- package/src/types/NMRSignal2D.ts +2 -0
- package/src/types/NMRZone.ts +4 -3
- package/src/types/ml-spectra-processing/index.d.ts +8 -8
- package/src/types/ml-tree-set/index.d.ts +18 -0
- package/src/types/openchemlib-utils/index..d.ts +2 -2
- package/src/xy/xyAutoPeaksPicking.ts +19 -58
- package/src/types/ml-gsd/index.d.ts +0 -164
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1
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@@ -25,7 +25,15 @@ export function rangesToXY(ranges, options = {}) {
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|
|
25
25
|
};
|
|
26
26
|
let spectrum = new Float64Array(nbPoints);
|
|
27
27
|
for (const range of ranges) {
|
|
28
|
-
const { integration, signals } = range;
|
|
28
|
+
const { integration, signals = [] } = range;
|
|
29
|
+
const { multiplicity: rangeMulplicity = '' } = range;
|
|
30
|
+
if (rangeMulplicity === 'm' && signals.length < 1) {
|
|
31
|
+
const { from, to } = range;
|
|
32
|
+
signals.push({
|
|
33
|
+
delta: (from + to) / 2,
|
|
34
|
+
multiplicity: 'm',
|
|
35
|
+
});
|
|
36
|
+
}
|
|
29
37
|
let rangeSpectrum = new Float64Array(nbPoints);
|
|
30
38
|
for (const signal of signals) {
|
|
31
39
|
const { multiplicity } = signal;
|
|
@@ -89,8 +97,8 @@ function normalizeSpectrum(spectrum, signals, options = {}) {
|
|
|
89
97
|
return acc + integration;
|
|
90
98
|
}, 0), } = options;
|
|
91
99
|
const sum = spectrum.reduce((acc, element) => acc + element, 0);
|
|
92
|
-
const norma = (integration / sum) * 1e6;
|
|
93
100
|
if (sum !== 0) {
|
|
101
|
+
const norma = (integration / sum) * 1e6;
|
|
94
102
|
for (let i = 0; i < spectrum.length; i++) {
|
|
95
103
|
spectrum[i] *= norma;
|
|
96
104
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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@@ -32,14 +32,14 @@ function getPeakList(data, options) {
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32
32
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shape,
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33
33
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sgOptions,
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34
34
|
minMaxRatio,
|
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35
|
-
broadRatio,
|
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36
35
|
noiseLevel,
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37
36
|
smoothY,
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38
37
|
realTopDetection,
|
|
39
38
|
});
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|
40
39
|
if (broadWidth) {
|
|
41
|
-
peakList = joinBroadPeaks(peakList, {
|
|
42
|
-
|
|
40
|
+
peakList = joinBroadPeaks(data, peakList, {
|
|
41
|
+
broadRatio,
|
|
42
|
+
broadWidth,
|
|
43
43
|
shape,
|
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44
44
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optimization,
|
|
45
45
|
});
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@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;
|
|
1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;AAO5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAqD/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAwB;QACxC,KAAK;QACL,UAAU;QACV,QAAQ;QACR,WAAW;QACX,SAAS;QACT,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,IAAI,KAAK,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;IAE9C,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;QAC5C,KAAK,CAAC,IAAI,CAAC,GAAG,gBAAgB,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC,CAAC;KACvD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA4B;IAC7D,MAAM,EACJ,KAAK,EACL,UAAU,EACV,QAAQ,EACR,WAAW,EACX,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YACvC,KAAK;YACL,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,gBAAgB,CAAC,IAAY,EAAE,OAA4B;IAClE,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACpB,IAAI,aAAa,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;IACpD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,aAAa,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;KAC9B;IAED,IAAI,QAAQ,GAAG,WAAW,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,aAAa,EAAE,EAAE,OAAO,CAAC,CAAC;IAE7D,KAAK,MAAM,IAAI,IAAI,QAAQ,EAAE;QAC3B,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;KACd;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "
|
|
3
|
+
"version": "4.0.0",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -73,18 +73,18 @@
|
|
|
73
73
|
"ml-array-rescale": "^1.3.6",
|
|
74
74
|
"ml-array-sequential-fill": "^1.1.7",
|
|
75
75
|
"ml-array-sum": "^1.1.5",
|
|
76
|
-
"ml-gsd": "^
|
|
76
|
+
"ml-gsd": "^9.0.1",
|
|
77
77
|
"ml-hclust": "^3.1.0",
|
|
78
78
|
"ml-levenberg-marquardt": "^3.1.1",
|
|
79
79
|
"ml-matrix": "^6.8.0",
|
|
80
80
|
"ml-matrix-convolution": "^1.0.0",
|
|
81
81
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
82
|
-
"ml-peak-shape-generator": "^
|
|
82
|
+
"ml-peak-shape-generator": "^3.0.3",
|
|
83
83
|
"ml-simple-clustering": "^0.1.0",
|
|
84
84
|
"ml-sparse-matrix": "^2.1.0",
|
|
85
85
|
"ml-spectra-processing": "^6.8.0",
|
|
86
86
|
"ml-tree-set": "^0.1.1",
|
|
87
87
|
"openchemlib-utils": "^1.5.1",
|
|
88
|
-
"spectrum-generator": "^
|
|
88
|
+
"spectrum-generator": "^6.0.1"
|
|
89
89
|
}
|
|
90
90
|
}
|
|
@@ -0,0 +1,100 @@
|
|
|
1
|
+
import { Molecule } from 'openchemlib';
|
|
2
|
+
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
|
+
|
|
4
|
+
import { NMRRange, NMRRangeWithIntegration } from '..';
|
|
5
|
+
import {
|
|
6
|
+
predictCarbon,
|
|
7
|
+
PredictCarbonOptions,
|
|
8
|
+
} from '../prediction/predictCarbon';
|
|
9
|
+
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
10
|
+
|
|
11
|
+
import type { NMRSignal1DWithAtomsAndDiaIDs, Targets } from './get1HAssignments';
|
|
12
|
+
import { RestrictionByCS, buildAssignments } from './utils/buildAssignments';
|
|
13
|
+
import generateID from './utils/generateID';
|
|
14
|
+
|
|
15
|
+
function checkAtomsAndDiaIDs(
|
|
16
|
+
signals: NMRSignal1D[],
|
|
17
|
+
): asserts signals is NMRSignal1DWithAtomsAndDiaIDs[] {
|
|
18
|
+
for (const signal of signals) {
|
|
19
|
+
if (!signal.atoms) throw new Error('signal has not atoms property');
|
|
20
|
+
if (!signal.diaIDs) throw new Error('signal has not diaIDs property');
|
|
21
|
+
if (!signal.nbAtoms) throw new Error('signal has not nbAtoms property');
|
|
22
|
+
}
|
|
23
|
+
}
|
|
24
|
+
|
|
25
|
+
function checkIntegration(ranges: NMRRange[]) {
|
|
26
|
+
for (let range of ranges) {
|
|
27
|
+
if (range.integration === undefined) range.integration = 0;
|
|
28
|
+
}
|
|
29
|
+
return ranges as NMRRangeWithIntegration[];
|
|
30
|
+
}
|
|
31
|
+
|
|
32
|
+
export interface Get13CAssignmentsOptions {
|
|
33
|
+
restrictionByCS?: Partial<RestrictionByCS>;
|
|
34
|
+
/**
|
|
35
|
+
* min score to accept an assignment
|
|
36
|
+
* @default 1
|
|
37
|
+
*/
|
|
38
|
+
minScore?: number;
|
|
39
|
+
/**
|
|
40
|
+
* maximal number of assignments to return
|
|
41
|
+
* @default 10
|
|
42
|
+
*/
|
|
43
|
+
maxSolutions?: number;
|
|
44
|
+
/**
|
|
45
|
+
* number of allowed unassignment signals
|
|
46
|
+
* @default 0
|
|
47
|
+
*/
|
|
48
|
+
nbAllowedUnAssigned?: number;
|
|
49
|
+
/**
|
|
50
|
+
* time limit in miliseconds to finish the assignment procedure.
|
|
51
|
+
* @default 6000
|
|
52
|
+
*/
|
|
53
|
+
timeout?: number;
|
|
54
|
+
/**
|
|
55
|
+
* prediction options
|
|
56
|
+
*/
|
|
57
|
+
predictionOptions?: PredictCarbonOptions;
|
|
58
|
+
}
|
|
59
|
+
|
|
60
|
+
export async function get13CAssignments(
|
|
61
|
+
ranges: NMRRange[],
|
|
62
|
+
molecule: Molecule,
|
|
63
|
+
options: Get13CAssignmentsOptions = {},
|
|
64
|
+
) {
|
|
65
|
+
let {
|
|
66
|
+
restrictionByCS = {},
|
|
67
|
+
minScore = 1,
|
|
68
|
+
maxSolutions = 10,
|
|
69
|
+
nbAllowedUnAssigned = 0,
|
|
70
|
+
timeout = 6000,
|
|
71
|
+
predictionOptions = {},
|
|
72
|
+
} = options;
|
|
73
|
+
|
|
74
|
+
if (!molecule) {
|
|
75
|
+
throw new Error('It is needed a OCL molecule instance to assign');
|
|
76
|
+
}
|
|
77
|
+
|
|
78
|
+
addDiastereotopicMissingChirality(molecule);
|
|
79
|
+
const { joinedSignals } = await predictCarbon(molecule, predictionOptions);
|
|
80
|
+
|
|
81
|
+
checkAtomsAndDiaIDs(joinedSignals);
|
|
82
|
+
const copyRanges = checkIntegration(ranges);
|
|
83
|
+
|
|
84
|
+
const targets: Targets = {};
|
|
85
|
+
for (const range of copyRanges) {
|
|
86
|
+
const { id = generateID() } = range;
|
|
87
|
+
targets[id] = JSON.parse(JSON.stringify(range));
|
|
88
|
+
}
|
|
89
|
+
|
|
90
|
+
return buildAssignments({
|
|
91
|
+
restrictionByCS,
|
|
92
|
+
timeout,
|
|
93
|
+
minScore,
|
|
94
|
+
nbAllowedUnAssigned,
|
|
95
|
+
maxSolutions,
|
|
96
|
+
targets,
|
|
97
|
+
joinedSignals,
|
|
98
|
+
useIntegrationRestriction: false,
|
|
99
|
+
});
|
|
100
|
+
}
|
|
@@ -0,0 +1,116 @@
|
|
|
1
|
+
import { Molecule } from 'openchemlib';
|
|
2
|
+
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
|
+
|
|
4
|
+
import { NMRRange } from '..';
|
|
5
|
+
import {
|
|
6
|
+
predictProton,
|
|
7
|
+
PredictProtonOptions,
|
|
8
|
+
} from '../prediction/predictProton';
|
|
9
|
+
import { MakeMandatory } from '../types/MakeMandatory';
|
|
10
|
+
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
11
|
+
|
|
12
|
+
import { buildAssignments, RestrictionByCS } from './utils/buildAssignments';
|
|
13
|
+
import generateID from './utils/generateID';
|
|
14
|
+
|
|
15
|
+
export type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<
|
|
16
|
+
NMRSignal1D,
|
|
17
|
+
'atoms' | 'diaIDs' | 'nbAtoms'
|
|
18
|
+
>;
|
|
19
|
+
|
|
20
|
+
function checkAtomsAndDiaIDs(
|
|
21
|
+
signals: NMRSignal1D[],
|
|
22
|
+
): asserts signals is NMRSignal1DWithAtomsAndDiaIDs[] {
|
|
23
|
+
for (const signal of signals) {
|
|
24
|
+
if (!signal.atoms) throw new Error('signal has not atoms property');
|
|
25
|
+
if (!signal.diaIDs) throw new Error('signal has not diaIDs property');
|
|
26
|
+
if (!signal.nbAtoms) throw new Error('signal has not nbAtoms property');
|
|
27
|
+
}
|
|
28
|
+
}
|
|
29
|
+
|
|
30
|
+
export type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;
|
|
31
|
+
|
|
32
|
+
function checkForIntegration(
|
|
33
|
+
ranges: NMRRange[],
|
|
34
|
+
): asserts ranges is NMRRangeWithIntegration[] {
|
|
35
|
+
for (let range of ranges) {
|
|
36
|
+
if (range.integration === undefined) {
|
|
37
|
+
throw new Error('ranges has not integration property');
|
|
38
|
+
}
|
|
39
|
+
}
|
|
40
|
+
}
|
|
41
|
+
|
|
42
|
+
export interface Get1HAssignmentsOptions {
|
|
43
|
+
restrictionByCS?: Partial<RestrictionByCS>;
|
|
44
|
+
/**
|
|
45
|
+
* min score to accept an assignment
|
|
46
|
+
* @default 1
|
|
47
|
+
*/
|
|
48
|
+
minScore?: number;
|
|
49
|
+
/**
|
|
50
|
+
* maximal number of assignments to return
|
|
51
|
+
* @default 10
|
|
52
|
+
*/
|
|
53
|
+
maxSolutions?: number;
|
|
54
|
+
/**
|
|
55
|
+
* number of allowed unassignment signals
|
|
56
|
+
* @default 0
|
|
57
|
+
*/
|
|
58
|
+
nbAllowedUnAssigned?: number;
|
|
59
|
+
/**
|
|
60
|
+
* time limit in miliseconds to finish the assignment procedure.
|
|
61
|
+
* @default 6000
|
|
62
|
+
*/
|
|
63
|
+
timeout?: number;
|
|
64
|
+
/**
|
|
65
|
+
* prediction options
|
|
66
|
+
*/
|
|
67
|
+
predictionOptions?: PredictProtonOptions;
|
|
68
|
+
}
|
|
69
|
+
|
|
70
|
+
export interface Targets {
|
|
71
|
+
[key: string]: NMRRangeWithIntegration;
|
|
72
|
+
}
|
|
73
|
+
|
|
74
|
+
export async function get1HAssignments(
|
|
75
|
+
ranges: NMRRange[],
|
|
76
|
+
molecule: Molecule,
|
|
77
|
+
options: Get1HAssignmentsOptions = {},
|
|
78
|
+
) {
|
|
79
|
+
let {
|
|
80
|
+
restrictionByCS,
|
|
81
|
+
minScore = 1,
|
|
82
|
+
maxSolutions = 10,
|
|
83
|
+
nbAllowedUnAssigned = 0,
|
|
84
|
+
timeout = 6000,
|
|
85
|
+
predictionOptions = {},
|
|
86
|
+
} = options;
|
|
87
|
+
|
|
88
|
+
if (!molecule) {
|
|
89
|
+
throw new Error('It is needed a OCL molecule instance to assign');
|
|
90
|
+
}
|
|
91
|
+
|
|
92
|
+
molecule.addImplicitHydrogens();
|
|
93
|
+
addDiastereotopicMissingChirality(molecule);
|
|
94
|
+
|
|
95
|
+
const { joinedSignals } = await predictProton(molecule, predictionOptions);
|
|
96
|
+
|
|
97
|
+
checkForIntegration(ranges);
|
|
98
|
+
checkAtomsAndDiaIDs(joinedSignals);
|
|
99
|
+
|
|
100
|
+
const targets: Targets = {};
|
|
101
|
+
for (const range of ranges) {
|
|
102
|
+
const { id = generateID() } = range;
|
|
103
|
+
targets[id] = JSON.parse(JSON.stringify(range));
|
|
104
|
+
}
|
|
105
|
+
|
|
106
|
+
return buildAssignments({
|
|
107
|
+
restrictionByCS,
|
|
108
|
+
timeout,
|
|
109
|
+
minScore,
|
|
110
|
+
nbAllowedUnAssigned,
|
|
111
|
+
maxSolutions,
|
|
112
|
+
targets,
|
|
113
|
+
joinedSignals,
|
|
114
|
+
useIntegrationRestriction: true,
|
|
115
|
+
});
|
|
116
|
+
}
|
|
@@ -0,0 +1,155 @@
|
|
|
1
|
+
import treeSet from 'ml-tree-set';
|
|
2
|
+
|
|
3
|
+
import {
|
|
4
|
+
Targets,
|
|
5
|
+
NMRSignal1DWithAtomsAndDiaIDs,
|
|
6
|
+
} from '../get1HAssignments';
|
|
7
|
+
|
|
8
|
+
import { createMapPossibleAssignments } from './createMapPossibleAssignments';
|
|
9
|
+
import { exploreTreeRec } from './exploreTreeRec';
|
|
10
|
+
import type { SolutionAssignment } from './exploreTreeRec';
|
|
11
|
+
|
|
12
|
+
const comparator = (a: SolutionAssignment, b: SolutionAssignment) => {
|
|
13
|
+
return b.score - a.score;
|
|
14
|
+
};
|
|
15
|
+
|
|
16
|
+
export interface RestrictionByCS {
|
|
17
|
+
chemicalShiftRestriction: boolean;
|
|
18
|
+
tolerance: number;
|
|
19
|
+
useChemicalShiftScore: boolean;
|
|
20
|
+
}
|
|
21
|
+
|
|
22
|
+
export interface BuildAssignmentsProps {
|
|
23
|
+
restrictionByCS?: Partial<RestrictionByCS>;
|
|
24
|
+
timeout: number;
|
|
25
|
+
minScore: number;
|
|
26
|
+
useIntegrationRestriction: boolean;
|
|
27
|
+
nbAllowedUnAssigned: number;
|
|
28
|
+
maxSolutions: number;
|
|
29
|
+
targets: Targets;
|
|
30
|
+
joinedSignals: NMRSignal1DWithAtomsAndDiaIDs[];
|
|
31
|
+
}
|
|
32
|
+
|
|
33
|
+
export interface Signals1DAssignment extends NMRSignal1DWithAtomsAndDiaIDs {
|
|
34
|
+
diaIDIndex: number;
|
|
35
|
+
allHydrogens: number;
|
|
36
|
+
error?: number;
|
|
37
|
+
}
|
|
38
|
+
|
|
39
|
+
export interface Predictions1Dassignments {
|
|
40
|
+
[key: string]: Signals1DAssignment;
|
|
41
|
+
}
|
|
42
|
+
|
|
43
|
+
export interface StoreAssignments1D {
|
|
44
|
+
solutions: treeSet;
|
|
45
|
+
nSolutions: number;
|
|
46
|
+
}
|
|
47
|
+
|
|
48
|
+
export async function buildAssignments(props: BuildAssignmentsProps) {
|
|
49
|
+
const {
|
|
50
|
+
restrictionByCS = {},
|
|
51
|
+
useIntegrationRestriction,
|
|
52
|
+
timeout,
|
|
53
|
+
minScore,
|
|
54
|
+
nbAllowedUnAssigned,
|
|
55
|
+
maxSolutions,
|
|
56
|
+
targets,
|
|
57
|
+
joinedSignals,
|
|
58
|
+
} = props;
|
|
59
|
+
|
|
60
|
+
const {
|
|
61
|
+
tolerance = 1,
|
|
62
|
+
useChemicalShiftScore = false,
|
|
63
|
+
chemicalShiftRestriction = true,
|
|
64
|
+
} = restrictionByCS;
|
|
65
|
+
|
|
66
|
+
let date = new Date();
|
|
67
|
+
let timeStart = date.getTime();
|
|
68
|
+
|
|
69
|
+
let store: StoreAssignments1D = {
|
|
70
|
+
solutions: new treeSet(comparator),
|
|
71
|
+
nSolutions: 0,
|
|
72
|
+
};
|
|
73
|
+
|
|
74
|
+
let nSources = joinedSignals.length;
|
|
75
|
+
const predictions: Predictions1Dassignments = {};
|
|
76
|
+
|
|
77
|
+
for (let prediction of joinedSignals) {
|
|
78
|
+
const diaID = prediction.diaIDs[0];
|
|
79
|
+
const index = prediction.atoms[0];
|
|
80
|
+
predictions[diaID] = {
|
|
81
|
+
...prediction,
|
|
82
|
+
diaIDIndex: index,
|
|
83
|
+
allHydrogens: prediction.nbAtoms,
|
|
84
|
+
};
|
|
85
|
+
}
|
|
86
|
+
|
|
87
|
+
const possibleAssignmentMap = createMapPossibleAssignments({
|
|
88
|
+
restrictionByCS: {
|
|
89
|
+
tolerance,
|
|
90
|
+
useChemicalShiftScore,
|
|
91
|
+
chemicalShiftRestriction,
|
|
92
|
+
},
|
|
93
|
+
useIntegrationRestriction,
|
|
94
|
+
predictions,
|
|
95
|
+
targets,
|
|
96
|
+
});
|
|
97
|
+
|
|
98
|
+
const diaIDPeerPossibleAssignment = Object.keys(possibleAssignmentMap);
|
|
99
|
+
|
|
100
|
+
let partial = fillPartial(nSources);
|
|
101
|
+
|
|
102
|
+
store = {
|
|
103
|
+
solutions: new treeSet(comparator),
|
|
104
|
+
nSolutions: 0,
|
|
105
|
+
};
|
|
106
|
+
|
|
107
|
+
exploreTreeRec(
|
|
108
|
+
{
|
|
109
|
+
nSources,
|
|
110
|
+
restrictionByCS: {
|
|
111
|
+
tolerance,
|
|
112
|
+
useChemicalShiftScore,
|
|
113
|
+
chemicalShiftRestriction,
|
|
114
|
+
},
|
|
115
|
+
timeout,
|
|
116
|
+
timeStart,
|
|
117
|
+
targets,
|
|
118
|
+
predictions,
|
|
119
|
+
maxSolutions,
|
|
120
|
+
lowerBoundScore: minScore,
|
|
121
|
+
nbAllowedUnAssigned,
|
|
122
|
+
possibleAssignmentMap,
|
|
123
|
+
diaIDPeerPossibleAssignment,
|
|
124
|
+
useIntegrationRestriction,
|
|
125
|
+
},
|
|
126
|
+
0,
|
|
127
|
+
partial,
|
|
128
|
+
store,
|
|
129
|
+
);
|
|
130
|
+
|
|
131
|
+
const assignments = [];
|
|
132
|
+
for (const solution of store.solutions.elements) {
|
|
133
|
+
const { assignment, score } = solution;
|
|
134
|
+
const currentAssignment = JSON.parse(JSON.stringify(targets));
|
|
135
|
+
for (let i = 0; i < assignment.length; i++) {
|
|
136
|
+
let range = currentAssignment[assignment[i]];
|
|
137
|
+
if (!range.diaIDs) range.diaIDs = [];
|
|
138
|
+
if (assignment[i]) range.diaIDs.push(diaIDPeerPossibleAssignment[i]);
|
|
139
|
+
}
|
|
140
|
+
assignments.push({
|
|
141
|
+
score,
|
|
142
|
+
assignment: Object.values(currentAssignment),
|
|
143
|
+
});
|
|
144
|
+
}
|
|
145
|
+
|
|
146
|
+
return assignments;
|
|
147
|
+
}
|
|
148
|
+
|
|
149
|
+
function fillPartial(nSources: number, value = null) {
|
|
150
|
+
const partial = new Array(nSources);
|
|
151
|
+
for (let i = 0; i < nSources; i++) {
|
|
152
|
+
partial[i] = value;
|
|
153
|
+
}
|
|
154
|
+
return partial;
|
|
155
|
+
}
|