nmr-processing 5.0.0 → 6.0.0

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Files changed (114) hide show
  1. package/lib/assignment/get13CAssignments.js.map +1 -1
  2. package/lib/assignment/utils/buildAssignments.js.map +1 -1
  3. package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  4. package/lib/constants/couplingValues.js.map +1 -1
  5. package/lib/index.d.ts +1 -1
  6. package/lib/index.js +1 -1
  7. package/lib/peaks/util/determineRealTop.d.ts +2 -2
  8. package/lib/peaks/util/determineRealTop.js.map +1 -1
  9. package/lib/peaks/util/jAnalyzer.js +4 -3
  10. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  11. package/lib/peaks/util/peakOptimizer.d.ts +2 -2
  12. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  13. package/lib/prediction/predictAll.js +1 -1
  14. package/lib/prediction/predictAll.js.map +1 -1
  15. package/lib/prediction/predictHSQC.js.map +1 -1
  16. package/lib/prediction/predictProton.js +1 -1
  17. package/lib/prediction/predictProton.js.map +1 -1
  18. package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  19. package/lib/prediction/utils/getNuclei.js +1 -1
  20. package/lib/prediction/utils/getNuclei.js.map +1 -1
  21. package/lib/prediction/utils/getPredictions.d.ts +2 -2
  22. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  23. package/lib/signal/signalJoinCouplings.d.ts +1 -1
  24. package/lib/signal/signalJoinCouplings.js +3 -3
  25. package/lib/signal/signalJoinCouplings.js.map +1 -1
  26. package/lib/signals/signalsJoin.d.ts +1 -1
  27. package/lib/signals/signalsJoin.js +7 -7
  28. package/lib/signals/signalsJoin.js.map +1 -1
  29. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  30. package/lib/types/NMRSignal2D.d.ts +6 -4
  31. package/lib/types/NMRZone.d.ts +3 -7
  32. package/lib/types/jcoupling.d.ts +1 -1
  33. package/lib/types/modules/nmr-parser.d.ts +11 -0
  34. package/lib/types/modules/nmr-parser.js +2 -0
  35. package/lib/types/modules/nmr-parser.js.map +1 -0
  36. package/lib/types/prediction1D.d.ts +2 -2
  37. package/lib/utilities/joinPatterns.js.map +1 -1
  38. package/lib/xy/xyAutoPeaksPicking.d.ts +2 -2
  39. package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +2 -2
  40. package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -26
  41. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
  42. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  43. package/lib-esm/assignment/get13CAssignments.js.map +1 -1
  44. package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
  45. package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  46. package/lib-esm/constants/couplingValues.js.map +1 -1
  47. package/lib-esm/index.js +1 -1
  48. package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
  49. package/lib-esm/peaks/util/jAnalyzer.js +4 -3
  50. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  51. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  52. package/lib-esm/prediction/predictAll.js +1 -1
  53. package/lib-esm/prediction/predictAll.js.map +1 -1
  54. package/lib-esm/prediction/predictHSQC.js.map +1 -1
  55. package/lib-esm/prediction/predictProton.js +1 -1
  56. package/lib-esm/prediction/predictProton.js.map +1 -1
  57. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  58. package/lib-esm/prediction/utils/getNuclei.js +1 -1
  59. package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
  60. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  61. package/lib-esm/signal/signalJoinCouplings.js +3 -3
  62. package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
  63. package/lib-esm/signals/signalsJoin.js +7 -7
  64. package/lib-esm/signals/signalsJoin.js.map +1 -1
  65. package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
  66. package/lib-esm/types/modules/nmr-parser.js +2 -0
  67. package/lib-esm/types/modules/nmr-parser.js.map +1 -0
  68. package/lib-esm/utilities/joinPatterns.js.map +1 -1
  69. package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -24
  70. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
  71. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  72. package/package.json +19 -16
  73. package/src/assignment/get13CAssignments.ts +4 -1
  74. package/src/assignment/utils/buildAssignments.ts +1 -4
  75. package/src/assignment/utils/createMapPossibleAssignments.ts +4 -1
  76. package/src/constants/couplingValues.ts +1 -1
  77. package/src/index.ts +1 -1
  78. package/src/peaks/util/determineRealTop.ts +3 -4
  79. package/src/peaks/util/jAnalyzer.ts +7 -7
  80. package/src/peaks/util/peakOptimizer.ts +4 -3
  81. package/src/prediction/predictAll.ts +5 -5
  82. package/src/prediction/predictHSQC.ts +4 -1
  83. package/src/prediction/predictProton.ts +1 -1
  84. package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
  85. package/src/prediction/utils/getNuclei.ts +3 -3
  86. package/src/prediction/utils/getPredictions.ts +3 -3
  87. package/src/prediction/utils/queryByHOSE.ts +1 -1
  88. package/src/signal/signalJoinCouplings.ts +3 -3
  89. package/src/signals/signalsJoin.ts +7 -7
  90. package/src/signals/signalsToXY.ts +1 -1
  91. package/src/signals/simulation/splitSpinSystem.ts +10 -2
  92. package/src/types/NMRSignal2D.ts +7 -5
  93. package/src/types/NMRZone.ts +6 -6
  94. package/src/types/dataStructure.ts +1 -1
  95. package/src/types/jcoupling.ts +1 -1
  96. package/src/types/ml-matrix-peaks-finder/index.d.ts +2 -2
  97. package/src/types/ml-simple-clustering/index.d.ts +1 -1
  98. package/src/types/ml-spectra-processing/index.d.ts +8 -2
  99. package/src/types/modules/nmr-parser.ts +17 -0
  100. package/src/types/openchemlib-utils/index..d.ts +17 -6
  101. package/src/types/prediction1D.ts +2 -2
  102. package/src/utilities/joinPatterns.ts +0 -1
  103. package/src/xy/xyAutoPeaksPicking.ts +6 -6
  104. package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +40 -26
  105. package/src/xyz/xyzJResAnalyzer.ts +4 -4
  106. package/CHANGELOG.md +0 -572
  107. package/lib/types/MPFPeak.d.ts +0 -9
  108. package/lib/types/MPFPeak.js +0 -3
  109. package/lib/types/MPFPeak.js.map +0 -1
  110. package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
  111. package/lib-esm/types/MPFPeak.js +0 -2
  112. package/lib-esm/types/MPFPeak.js.map +0 -1
  113. package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
  114. package/src/types/MPFPeak.ts +0 -9
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@@ -1 +1 @@
1
- {"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/createMapPossibleAssignments.ts"],"names":[],"mappings":";;;AAoBA,SAAgB,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,IAAI,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACrC,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,IAAI,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACpC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBAC/B,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC;wBACnE,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAvDD,oEAuDC"}
1
+ {"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/createMapPossibleAssignments.ts"],"names":[],"mappings":";;;AAuBA,SAAgB,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,IAAI,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACrC,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,IAAI,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACpC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBAC/B,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC;wBACnE,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAvDD,oEAuDC"}
@@ -1 +1 @@
1
- {"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":";;;AAAa,QAAA,cAAc,GAA4B;IACrD,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,KAAK,EAAE,CAAC;IACR,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,IAAI,EAAE,CAAC;IACP,IAAI,EAAE,CAAC;IACP,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;CACL,CAAC"}
1
+ {"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":";;;AAAa,QAAA,cAAc,GAA8B;IACvD,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,KAAK,EAAE,CAAC;IACR,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,IAAI,EAAE,CAAC;IACP,IAAI,EAAE,CAAC;IACP,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;CACL,CAAC"}
package/lib/index.d.ts CHANGED
@@ -19,7 +19,7 @@ export * from './utilities/resurrect';
19
19
  export * from './utilities/rangeFromSignal';
20
20
  export * from './xy/xyAutoPeaksPicking';
21
21
  export * from './xy/xyAutoRangesPicking';
22
- export * from './xyz/xyzAutoPeaksPicking';
22
+ export * from './xyz/xyzAutoZonesPicking';
23
23
  export * from './xyz/xyzJResAnalyzer';
24
24
  export * from './databases/getDatabase';
25
25
  export * from './databases/carbonImpurities';
package/lib/index.js CHANGED
@@ -31,7 +31,7 @@ __exportStar(require("./utilities/resurrect"), exports);
31
31
  __exportStar(require("./utilities/rangeFromSignal"), exports);
32
32
  __exportStar(require("./xy/xyAutoPeaksPicking"), exports);
33
33
  __exportStar(require("./xy/xyAutoRangesPicking"), exports);
34
- __exportStar(require("./xyz/xyzAutoPeaksPicking"), exports);
34
+ __exportStar(require("./xyz/xyzAutoZonesPicking"), exports);
35
35
  __exportStar(require("./xyz/xyzJResAnalyzer"), exports);
36
36
  __exportStar(require("./databases/getDatabase"), exports);
37
37
  __exportStar(require("./databases/carbonImpurities"), exports);
@@ -1,2 +1,2 @@
1
- import type { MPFPeak } from '../../types/MPFPeak';
2
- export declare function determineRealTop(peaks: MPFPeak[], options: any): MPFPeak[];
1
+ import type { Peak2D } from 'ml-matrix-peaks-finder';
2
+ export declare function determineRealTop(peaks: Peak2D[], options: any): Peak2D[];
@@ -1 +1 @@
1
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@@ -88,7 +88,9 @@ exports.default = {
88
88
  k = 1;
89
89
  let nFlagged = 2;
90
90
  maxFlagged = Math.pow(2, n) - 1;
91
- while (jCouplings.length < n && nFlagged < maxFlagged && k < peaks.length) {
91
+ while (jCouplings.length < n &&
92
+ nFlagged < maxFlagged &&
93
+ k < peaks.length) {
92
94
  counter += 1;
93
95
  // 4.1. Increment j. Set k to the number of the first unflagged component.
94
96
  j++;
@@ -155,8 +157,7 @@ function updateSignal(signal, jCouplings) {
155
157
  signal.startX = peaks[0].x / signal.observe - peaks[0].width;
156
158
  signal.stopX =
157
159
  peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
158
- signal.integralData.from =
159
- peaks[0].x / signal.observe - peaks[0].width * 3;
160
+ signal.integralData.from = peaks[0].x / signal.observe - peaks[0].width * 3;
160
161
  signal.integralData.to =
161
162
  peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
162
163
  // Compile the pattern and format the constant couplings
@@ -1 +1 @@
1
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@@ -1,4 +1,4 @@
1
- import type { MPFPeak } from '../../types/MPFPeak';
1
+ import type { Peak2D } from 'ml-matrix-peaks-finder';
2
2
  import type { NMRSignal2D } from '../../types/NMRSignal2D';
3
- export declare function clean(peaks: MPFPeak[], threshold: number): MPFPeak[];
3
+ export declare function clean(peaks: Peak2D[], threshold: number): Peak2D[];
4
4
  export declare function enhanceSymmetry(signals: NMRSignal2D[]): any[];
@@ -1 +1 @@
1
- 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@@ -20,7 +20,7 @@ async function predictAll(molecule, options = {}) {
20
20
  }
21
21
  predictions = {
22
22
  H: xPrediction,
23
- C: yPrediction
23
+ C: yPrediction,
24
24
  };
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25
  const { molfile, diaIDs } = xPrediction;
26
26
  const spectra = {
@@ -1 +1 @@
1
- {"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AAIA,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAoDxD;;;GAGG;AAEI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAC9B;QAAC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KAAC;IAEtD,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAA;IAED,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IAExC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC;AAnED,gCAmEC"}
1
+ {"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":";;;AAIA,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AACtE,2DAAwD;AAmDxD;;;GAGG;AAEI,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,IAAA,+BAAc,EACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IAExC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,IAAA,yBAAW,EAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC;AApED,gCAoEC"}
@@ -1 +1 @@
1
- {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAIA,mDAAsE;AACtE,mDAAsE;AACtE,iDAAyD;AAwCzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAAC,QAAkB,EAAE,UAA8B,EAAE;IACpF,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AApBD,kCAoBC"}
1
+ {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAIA,mDAAsE;AACtE,mDAAsE;AACtE,iDAAyD;AAwCzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}
@@ -76,7 +76,7 @@ function protonParser(result, molecule, diaIDs) {
76
76
  atoms: [linked],
77
77
  diaIDs: [diaIDs[linked]],
78
78
  multiplicity: 'd',
79
- distance: distanceMatrix[atom][linked],
79
+ pathLength: distanceMatrix[atom][linked],
80
80
  });
81
81
  signal.js.sort((a, b) => b.coupling - a.coupling);
82
82
  }
@@ -1 +1 @@
1
- {"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAChC,0DAAiC;AAEjC,yDAI2B;AAE3B,wDAAqD;AACrD,gEAA6D;AAkBtD,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,mBAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,kBAAkB;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,MAAM,GAAG,IAAA,4CAAwB,EAAC,QAAQ,CAAC,CAAC;IAClD,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAxCD,sCAwCC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,QAAQ,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACvC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
1
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@@ -1 +1 @@
1
- {"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GACf,IAAA,mDAA+B,EAAC,QAAQ,CAAC,CAAC;IAE5C,IAAI,YAAY,GAAG,aAAa;SAC7B,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,SAAS,KAAK,GAAG,CAAC;SAClC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACb,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEZ,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;QACnD,aAAa;KACd,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAzCD,gDAyCC"}
1
+ {"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,mDAA+B,EAAC,QAAQ,CAAC,CAAC;IAE9D,IAAI,YAAY,GAAG,aAAa;SAC7B,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,SAAS,KAAK,GAAG,CAAC;SAClC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACb,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEZ,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;QACnD,aAAa;KACd,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,gDAwCC"}
@@ -6,7 +6,7 @@ const nucleusMap = {
6
6
  c: '13C',
7
7
  };
8
8
  function getNuclei(input) {
9
- return Object.values(input).map((e) => (nucleusMap[e.toLowerCase()]));
9
+ return Object.values(input).map((e) => nucleusMap[e.toLowerCase()]);
10
10
  }
11
11
  exports.getNuclei = getNuclei;
12
12
  //# sourceMappingURL=getNuclei.js.map
@@ -1 +1 @@
1
- {"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,GAA6B;IAC3C,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,SAAgB,SAAS,CAAC,KAA8B;IACtD,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC,CAAC;AACxE,CAAC;AAFD,8BAEC"}
1
+ {"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,GAA8B;IAC5C,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,SAAgB,SAAS,CAAC,KAAgC;IACxD,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC;AACtE,CAAC;AAFD,8BAEC"}
@@ -1,4 +1,4 @@
1
- import type { Molecule } from "openchemlib";
2
- import type { Prediction1D } from "../../types/prediction1D";
1
+ import type { Molecule } from 'openchemlib';
2
+ import type { Prediction1D } from '../../types/prediction1D';
3
3
  import type { Predictions, PredictOptions, Predictors } from './predict2D';
4
4
  export declare function getPredictions(key: string, molecule: Molecule, predictOptions: PredictOptions, predictor?: Predictors, predictions?: Predictions): Promise<Prediction1D | undefined>;
@@ -1 +1 @@
1
- {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAA,CAAC,CAAC,IAAI;gBACzB,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK,EAAE,KAAK;gBACZ,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,kCAwCC"}
1
+ {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK,EAAE,KAAK;gBACZ,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,kCAwCC"}
@@ -14,6 +14,6 @@ export interface SignalJoinCouplingsOptions {
14
14
  /**
15
15
  * Join couplings smaller than a define tolerance.
16
16
  * The resulting coupling should be an average of the existing one.
17
- * If distance is specified and is not always the same this property will be removed.
17
+ * If pathLength is specified and is not always the same this property will be removed.
18
18
  */
19
19
  export declare function signalJoinCouplings(signal: NMRSignal1D, options?: SignalJoinCouplingsOptions): NMRSignal1D;
@@ -17,7 +17,7 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
17
17
  /**
18
18
  * Join couplings smaller than a define tolerance.
19
19
  * The resulting coupling should be an average of the existing one.
20
- * If distance is specified and is not always the same this property will be removed.
20
+ * If pathLength is specified and is not always the same this property will be removed.
21
21
  */
22
22
  function signalJoinCouplings(signal, options = {}) {
23
23
  const { tolerance = 0.05, ignoreDiaIDs = false } = options;
@@ -62,7 +62,7 @@ function groupJCouplings(signal, comparator, tolerance) {
62
62
  .filter((group) => group.diaIDs)
63
63
  .map((group) => group.diaIDs)
64
64
  .flat());
65
- let distances = distinctValues(group.map((group) => group.distance));
65
+ let distances = distinctValues(group.map((group) => group.pathLength));
66
66
  let multiplicity = (0, joinPatterns_1.joinPatterns)(group
67
67
  .filter((group) => group.multiplicity)
68
68
  .map((group) => group.multiplicity));
@@ -73,7 +73,7 @@ function groupJCouplings(signal, comparator, tolerance) {
73
73
  if (diaIDs.length === 1)
74
74
  newJ.diaIDs = diaIDs;
75
75
  if (distances.length === 1 && distances[0])
76
- newJ.distance = distances[0];
76
+ newJ.pathLength = distances[0];
77
77
  if (assignment.length > 0)
78
78
  newJ.assignment = assignment;
79
79
  if (atoms.length > 0)
@@ -1 +1 @@
1
- {"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":";;;;;;AAAA,gEAA+B;AAK/B,4DAAyD;AAqBzD,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,SAAgB,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAfD,kDAeC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,UAAU,GAAG,cAAc,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,IAAI,MAAM,GAAG,cAAc,CACzB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAa,CACrC,CAAC;QAEd,IAAI,YAAY,GAAG,IAAA,2BAAY,EAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,CAClD,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,QAAQ,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QACzE,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}
1
+ {"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":";;;;;;AAAA,gEAA+B;AAK/B,4DAAyD;AAqBzD,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,SAAgB,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAfD,kDAeC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,UAAU,GAAG,cAAc,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,IAAI,MAAM,GAAG,cAAc,CACzB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAa,CACvC,CAAC;QAEd,IAAI,YAAY,GAAG,IAAA,2BAAY,EAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,CAClD,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QAC3E,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}
@@ -9,7 +9,7 @@ export interface SignalsJoinOptions {
9
9
  */
10
10
  joinCouplings?: SignalJoinCouplingsOptions;
11
11
  }
12
- declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'distance'>;
12
+ declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'pathLength'>;
13
13
  declare type Signal1DWidthDiaID = MakeMandatory<NMRSignal1D, 'diaIDs'>;
14
14
  declare type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthDiaID, 'js'> & {
15
15
  js: JcouplingFromPrediction[];
@@ -9,8 +9,8 @@ const ml_array_sum_1 = __importDefault(require("ml-array-sum"));
9
9
  const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
10
10
  const localeCompare = (a, b) => a.localeCompare(b);
11
11
  const localeCompareJcouplingKeys = (a, b) => {
12
- const aa = `${a.diaIDs.join(' ')}${a.distance}`;
13
- const bb = `${b.diaIDs.join(' ')}${b.distance}`;
12
+ const aa = `${a.diaIDs.join(' ')}${a.pathLength}`;
13
+ const bb = `${b.diaIDs.join(' ')}${b.pathLength}`;
14
14
  return localeCompare(aa, bb);
15
15
  };
16
16
  function checkForMandatory(signals) {
@@ -22,8 +22,8 @@ function checkForMandatory(signals) {
22
22
  for (const jcoupling of signal.js) {
23
23
  if (!jcoupling.diaIDs)
24
24
  throw new Error('there is not diaIDs');
25
- if (!jcoupling.distance)
26
- throw new Error('there is not distance');
25
+ if (!jcoupling.pathLength)
26
+ throw new Error('there is not pathLength');
27
27
  }
28
28
  }
29
29
  }
@@ -41,7 +41,7 @@ function signalsJoin(signals, options = {}) {
41
41
  signal.js = signal.js.sort(localeCompareJcouplingKeys);
42
42
  const keyDiaIDs = signal.diaIDs.join(' ');
43
43
  let id = `${keyDiaIDs} ${signal.js
44
- .map((j) => `${j.diaIDs.join(' ')} ${j.distance}`)
44
+ .map((j) => `${j.diaIDs.join(' ')} ${j.pathLength}`)
45
45
  .sort(localeCompare)
46
46
  .join(' ')}`;
47
47
  if (!groupedSignals[id]) {
@@ -52,13 +52,13 @@ function signalsJoin(signals, options = {}) {
52
52
  // for each group we need to combine assignments and average couplings
53
53
  let newSignals = [];
54
54
  Object.values(groupedSignals).forEach((group) => {
55
- // joining couplings only if diaID and distance are equal
55
+ // joining couplings only if diaID and pathLength are equal
56
56
  let js = [];
57
57
  for (let i = 0; i < group[0].js.length; i++) {
58
58
  const coupling = group[0].js[i];
59
59
  js.push({
60
60
  diaIDs: coupling.diaIDs,
61
- distance: coupling.distance,
61
+ pathLength: coupling.pathLength,
62
62
  multiplicity: coupling.multiplicity,
63
63
  coupling: (0, ml_array_mean_1.default)(group.map((item) => item.js[i].coupling)),
64
64
  });
@@ -1 +1 @@
1
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@@ -1 +1 @@
1
- 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1
+ 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@@ -1,18 +1,20 @@
1
- import type { MPFPeak } from './MPFPeak';
1
+ import type { FromTo } from 'cheminfo-types';
2
+ import type { Peak2D } from 'ml-matrix-peaks-finder';
2
3
  export interface Signal2DAxisData {
3
4
  nucleus?: string;
4
5
  delta: number;
5
6
  resolution?: number;
6
7
  atoms?: number[];
7
8
  diaIDs?: string[];
8
- from: number;
9
- to: number;
10
9
  }
11
10
  export interface NMRSignal2D {
12
11
  x: Signal2DAxisData;
13
12
  y: Signal2DAxisData;
13
+ j?: {
14
+ pathLength?: number | FromTo;
15
+ };
14
16
  id?: string;
15
- peaks?: MPFPeak[];
17
+ peaks?: Peak2D[];
16
18
  kind?: string;
17
19
  _highlight?: (number | string)[];
18
20
  }
@@ -1,12 +1,8 @@
1
- import type { NMRSignal2D } from "./NMRSignal2D";
2
- interface FromTo {
3
- from: number;
4
- to: number;
5
- }
1
+ import type { FromTo } from 'cheminfo-types';
2
+ import type { NMRSignal2D } from './NMRSignal2D';
6
3
  export interface NMRZone {
7
4
  x: FromTo;
8
5
  y: FromTo;
9
6
  id?: string;
10
- signals: NMRSignal2D;
7
+ signals: NMRSignal2D[];
11
8
  }
12
- export {};