nmr-processing 5.0.0 → 6.0.3

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.
Files changed (282) hide show
  1. package/lib/assignment/get13CAssignments.js.map +1 -1
  2. package/lib/assignment/get1HAssignments.d.ts +2 -2
  3. package/lib/{types → assignment}/nmrAssigment.d.ts +2 -2
  4. package/lib/{types → assignment}/nmrAssigment.js +0 -0
  5. package/lib/assignment/nmrAssigment.js.map +1 -0
  6. package/lib/assignment/utils/buildAssignments.js.map +1 -1
  7. package/lib/assignment/utils/createMapPossibleAssignments.d.ts +1 -1
  8. package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  9. package/lib/constants/couplingValues.js.map +1 -1
  10. package/lib/databases/DatabaseNMREntry.d.ts +1 -1
  11. package/lib/index.d.ts +9 -10
  12. package/lib/index.js +1 -1
  13. package/lib/ml-matrix-convolution.d.ts +8 -0
  14. package/lib/ml-matrix-convolution.js +2 -0
  15. package/lib/ml-matrix-convolution.js.map +1 -0
  16. package/lib/ml-simple-clustering.d.ts +8 -0
  17. package/lib/ml-simple-clustering.js +2 -0
  18. package/lib/ml-simple-clustering.js.map +1 -0
  19. package/lib/{types → peaks}/NMRPeak1D.d.ts +0 -0
  20. package/lib/{types → peaks}/NMRPeak1D.js +0 -0
  21. package/lib/{types → peaks}/NMRPeak1D.js.map +1 -1
  22. package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
  23. package/lib/peaks/peaksFilterImpurities.js.map +1 -1
  24. package/lib/peaks/peaksToRanges.d.ts +2 -2
  25. package/lib/peaks/util/determineRealTop.d.ts +2 -2
  26. package/lib/peaks/util/determineRealTop.js.map +1 -1
  27. package/lib/peaks/util/jAnalyzer.d.ts +2 -2
  28. package/lib/peaks/util/jAnalyzer.js +4 -3
  29. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  30. package/lib/peaks/util/joinRanges.d.ts +1 -1
  31. package/lib/peaks/util/peakOptimizer.d.ts +3 -3
  32. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  33. package/lib/{types → prediction}/dataStructure.d.ts +0 -0
  34. package/lib/{types → prediction}/dataStructure.js +0 -0
  35. package/lib/prediction/dataStructure.js.map +1 -0
  36. package/lib/prediction/predictAll.d.ts +1 -1
  37. package/lib/prediction/predictAll.js +1 -1
  38. package/lib/prediction/predictAll.js.map +1 -1
  39. package/lib/prediction/predictCOSY.d.ts +1 -1
  40. package/lib/prediction/predictCOSY.js.map +1 -1
  41. package/lib/prediction/predictCarbon.d.ts +2 -2
  42. package/lib/prediction/predictCarbon.js.map +1 -1
  43. package/lib/prediction/predictHMBC.d.ts +1 -1
  44. package/lib/prediction/predictHMBC.js.map +1 -1
  45. package/lib/prediction/predictHSQC.d.ts +1 -1
  46. package/lib/prediction/predictHSQC.js.map +1 -1
  47. package/lib/prediction/predictProton.d.ts +1 -1
  48. package/lib/prediction/predictProton.js +2 -2
  49. package/lib/prediction/predictProton.js.map +1 -1
  50. package/lib/{types → prediction}/prediction1D.d.ts +2 -2
  51. package/lib/{types → prediction}/prediction1D.js +0 -0
  52. package/lib/prediction/prediction1D.js.map +1 -0
  53. package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
  54. package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
  55. package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  56. package/lib/prediction/utils/getNuclei.js +1 -1
  57. package/lib/prediction/utils/getNuclei.js.map +1 -1
  58. package/lib/prediction/utils/getPredictions.d.ts +2 -2
  59. package/lib/prediction/utils/getPredictions.js +1 -1
  60. package/lib/prediction/utils/getPredictions.js.map +1 -1
  61. package/lib/prediction/utils/predict2D.d.ts +2 -2
  62. package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
  63. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  64. package/lib/ranges/rangesToACS.d.ts +1 -1
  65. package/lib/ranges/rangesToACS.js +8 -9
  66. package/lib/ranges/rangesToACS.js.map +1 -1
  67. package/lib/ranges/rangesToXY.d.ts +1 -1
  68. package/lib/ranges/rangesToXY.js.map +1 -1
  69. package/lib/signal/signalJoinCouplings.d.ts +2 -2
  70. package/lib/signal/signalJoinCouplings.js +3 -3
  71. package/lib/signal/signalJoinCouplings.js.map +1 -1
  72. package/lib/signal/signalMultiplicityPattern.d.ts +1 -1
  73. package/lib/{types → signals}/NMRSignal1D.d.ts +1 -1
  74. package/lib/{types → signals}/NMRSignal1D.js +0 -0
  75. package/lib/{types → signals}/NMRSignal1D.js.map +1 -1
  76. package/lib/signals/hackSignalsToXY.d.ts +1 -1
  77. package/lib/{types → signals}/jcoupling.d.ts +1 -1
  78. package/lib/{types → signals}/jcoupling.js +0 -0
  79. package/lib/{types → signals}/jcoupling.js.map +1 -1
  80. package/lib/signals/signals2DToZ.d.ts +1 -1
  81. package/lib/signals/signalsJoin.d.ts +4 -4
  82. package/lib/signals/signalsJoin.js +7 -7
  83. package/lib/signals/signalsJoin.js.map +1 -1
  84. package/lib/signals/signalsToRanges.d.ts +2 -2
  85. package/lib/signals/signalsToRanges.js.map +1 -1
  86. package/lib/signals/signalsToXY.d.ts +1 -1
  87. package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
  88. package/lib/signals/simulation/simulate1D.d.ts +1 -1
  89. package/lib/signals/simulation/simulate1D.js +2 -1
  90. package/lib/signals/simulation/simulate1D.js.map +1 -1
  91. package/lib/signals/simulation/splitSpinSystem.d.ts +1 -1
  92. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  93. package/lib/{types → signals}/spinSystem.d.ts +0 -0
  94. package/lib/{types → signals}/spinSystem.js +0 -0
  95. package/lib/{types → signals}/spinSystem.js.map +1 -1
  96. package/lib/{types → utilities}/MakeMandatory.d.ts +0 -0
  97. package/lib/{types → utilities}/MakeMandatory.js +0 -0
  98. package/lib/utilities/MakeMandatory.js.map +1 -0
  99. package/lib/utilities/joinPatterns.js.map +1 -1
  100. package/lib/utilities/rangeFromSignal.d.ts +1 -1
  101. package/lib/utilities/resurrect.d.ts +1 -1
  102. package/lib/utilities/resurrectRange.d.ts +1 -1
  103. package/lib/{types → xy}/NMRRange.d.ts +1 -1
  104. package/lib/{types → xy}/NMRRange.js +0 -0
  105. package/lib/{types → xy}/NMRRange.js.map +1 -1
  106. package/lib/xy/xyAutoPeaksPicking.d.ts +2 -2
  107. package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
  108. package/lib/xy/xyAutoRangesPicking.js.map +1 -1
  109. package/lib/{types → xyz}/NMRSignal2D.d.ts +6 -5
  110. package/lib/{types → xyz}/NMRSignal2D.js +0 -0
  111. package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
  112. package/lib/xyz/NMRZone.d.ts +8 -0
  113. package/lib/{types → xyz}/NMRZone.js +0 -0
  114. package/lib/{types → xyz}/NMRZone.js.map +1 -1
  115. package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +3 -3
  116. package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -26
  117. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
  118. package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
  119. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  120. package/lib-esm/assignment/get13CAssignments.js.map +1 -1
  121. package/lib-esm/{types → assignment}/nmrAssigment.js +0 -0
  122. package/lib-esm/assignment/nmrAssigment.js.map +1 -0
  123. package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
  124. package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  125. package/lib-esm/constants/couplingValues.js.map +1 -1
  126. package/lib-esm/index.js +1 -1
  127. package/lib-esm/ml-matrix-convolution.js +2 -0
  128. package/lib-esm/ml-matrix-convolution.js.map +1 -0
  129. package/lib-esm/ml-simple-clustering.js +2 -0
  130. package/lib-esm/ml-simple-clustering.js.map +1 -0
  131. package/lib-esm/{types → peaks}/NMRPeak1D.js +0 -0
  132. package/lib-esm/{types → peaks}/NMRPeak1D.js.map +1 -1
  133. package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
  134. package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
  135. package/lib-esm/peaks/util/jAnalyzer.js +4 -3
  136. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  137. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  138. package/lib-esm/{types → prediction}/dataStructure.js +0 -0
  139. package/lib-esm/prediction/dataStructure.js.map +1 -0
  140. package/lib-esm/prediction/predictAll.js +1 -1
  141. package/lib-esm/prediction/predictAll.js.map +1 -1
  142. package/lib-esm/prediction/predictCOSY.js.map +1 -1
  143. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  144. package/lib-esm/prediction/predictHMBC.js.map +1 -1
  145. package/lib-esm/prediction/predictHSQC.js.map +1 -1
  146. package/lib-esm/prediction/predictProton.js +2 -2
  147. package/lib-esm/prediction/predictProton.js.map +1 -1
  148. package/lib-esm/{types → prediction}/prediction1D.js +0 -0
  149. package/lib-esm/prediction/prediction1D.js.map +1 -0
  150. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  151. package/lib-esm/prediction/utils/getNuclei.js +1 -1
  152. package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
  153. package/lib-esm/prediction/utils/getPredictions.js +1 -1
  154. package/lib-esm/prediction/utils/getPredictions.js.map +1 -1
  155. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  156. package/lib-esm/ranges/rangesToACS.js +8 -9
  157. package/lib-esm/ranges/rangesToACS.js.map +1 -1
  158. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  159. package/lib-esm/signal/signalJoinCouplings.js +3 -3
  160. package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
  161. package/lib-esm/{types → signals}/NMRSignal1D.js +0 -0
  162. package/lib-esm/{types → signals}/NMRSignal1D.js.map +1 -1
  163. package/lib-esm/{types → signals}/jcoupling.js +0 -0
  164. package/lib-esm/{types → signals}/jcoupling.js.map +1 -1
  165. package/lib-esm/signals/signalsJoin.js +7 -7
  166. package/lib-esm/signals/signalsJoin.js.map +1 -1
  167. package/lib-esm/signals/signalsToRanges.js.map +1 -1
  168. package/lib-esm/signals/simulation/simulate1D.js +2 -1
  169. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  170. package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
  171. package/lib-esm/{types → signals}/spinSystem.js +0 -0
  172. package/lib-esm/{types → signals}/spinSystem.js.map +1 -1
  173. package/lib-esm/{types → utilities}/MakeMandatory.js +0 -0
  174. package/lib-esm/utilities/MakeMandatory.js.map +1 -0
  175. package/lib-esm/utilities/joinPatterns.js.map +1 -1
  176. package/lib-esm/{types → xy}/NMRRange.js +0 -0
  177. package/lib-esm/{types → xy}/NMRRange.js.map +1 -1
  178. package/lib-esm/xy/xyAutoRangesPicking.js.map +1 -1
  179. package/lib-esm/{types → xyz}/NMRSignal2D.js +0 -0
  180. package/lib-esm/{types → xyz}/NMRSignal2D.js.map +1 -1
  181. package/lib-esm/{types → xyz}/NMRZone.js +0 -0
  182. package/lib-esm/{types → xyz}/NMRZone.js.map +1 -1
  183. package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -24
  184. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
  185. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  186. package/package.json +27 -36
  187. package/src/assignment/get13CAssignments.ts +5 -2
  188. package/src/assignment/get1HAssignments.ts +2 -2
  189. package/src/{types → assignment}/nmrAssigment.ts +2 -2
  190. package/src/assignment/utils/buildAssignments.ts +1 -4
  191. package/src/assignment/utils/createMapPossibleAssignments.ts +5 -2
  192. package/src/constants/couplingValues.ts +1 -1
  193. package/src/databases/DatabaseNMREntry.ts +1 -1
  194. package/src/index.ts +9 -10
  195. package/src/{types/ml-levenberg-marquardt/index.d.ts → ml-levenberg-marquardt.d.ts} +0 -0
  196. package/src/{types/ml-matrix-convolution/index.d.ts → ml-matrix-convolution.ts} +0 -0
  197. package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts} +2 -2
  198. package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +1 -1
  199. package/src/{types/ml-sparse-matrix/index.d.ts → ml-sparse-matrix.d.ts} +0 -0
  200. package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts} +8 -2
  201. package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
  202. package/src/nmr-parser.d.ts +17 -0
  203. package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +17 -6
  204. package/src/{types → peaks}/NMRPeak1D.ts +0 -0
  205. package/src/peaks/peaksFilterImpurities.ts +2 -1
  206. package/src/peaks/peaksToRanges.ts +4 -4
  207. package/src/peaks/util/determineRealTop.ts +3 -4
  208. package/src/peaks/util/jAnalyzer.ts +9 -9
  209. package/src/peaks/util/joinRanges.ts +1 -1
  210. package/src/peaks/util/peakOptimizer.ts +5 -4
  211. package/src/{types → prediction}/dataStructure.ts +1 -1
  212. package/src/prediction/predictAll.ts +6 -7
  213. package/src/prediction/predictCOSY.ts +1 -2
  214. package/src/prediction/predictCarbon.ts +4 -4
  215. package/src/prediction/predictHMBC.ts +1 -2
  216. package/src/prediction/predictHSQC.ts +5 -3
  217. package/src/prediction/predictProton.ts +5 -4
  218. package/src/{types → prediction}/prediction1D.ts +2 -2
  219. package/src/prediction/utils/fetchPrediction.ts +1 -1
  220. package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
  221. package/src/prediction/utils/getNuclei.ts +3 -3
  222. package/src/prediction/utils/getPredictions.ts +4 -4
  223. package/src/prediction/utils/predict2D.ts +4 -4
  224. package/src/prediction/utils/queryByHOSE.ts +2 -2
  225. package/src/ranges/rangesToACS.ts +20 -13
  226. package/src/ranges/rangesToXY.ts +3 -3
  227. package/src/signal/signalJoinCouplings.ts +6 -6
  228. package/src/signal/signalMultiplicityPattern.ts +1 -1
  229. package/src/{types → signals}/NMRSignal1D.ts +2 -1
  230. package/src/signals/hackSignalsToXY.ts +2 -2
  231. package/src/{types → signals}/jcoupling.ts +1 -1
  232. package/src/signals/signals2DToZ.ts +1 -1
  233. package/src/signals/signalsJoin.ts +11 -10
  234. package/src/signals/signalsToRanges.ts +4 -3
  235. package/src/signals/signalsToXY.ts +4 -4
  236. package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
  237. package/src/signals/simulation/simulate1D.ts +3 -2
  238. package/src/signals/simulation/splitSpinSystem.ts +11 -3
  239. package/src/{types → signals}/spinSystem.ts +0 -0
  240. package/src/{types → utilities}/MakeMandatory.ts +0 -0
  241. package/src/utilities/joinPatterns.ts +0 -1
  242. package/src/utilities/rangeFromSignal.ts +1 -1
  243. package/src/utilities/resurrect.ts +1 -1
  244. package/src/utilities/resurrectRange.ts +2 -2
  245. package/src/{types → xy}/NMRRange.ts +1 -1
  246. package/src/xy/xyAutoPeaksPicking.ts +6 -6
  247. package/src/xy/xyAutoRangesPicking.ts +3 -2
  248. package/src/{types → xyz}/NMRSignal2D.ts +6 -6
  249. package/src/xyz/NMRZone.ts +10 -0
  250. package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +44 -29
  251. package/src/xyz/xyzJResAnalyzer.ts +7 -6
  252. package/CHANGELOG.md +0 -572
  253. package/lib/types/MPFPeak.d.ts +0 -9
  254. package/lib/types/MPFPeak.js +0 -3
  255. package/lib/types/MPFPeak.js.map +0 -1
  256. package/lib/types/MakeMandatory.js.map +0 -1
  257. package/lib/types/NMRZone.d.ts +0 -12
  258. package/lib/types/XYNumberArray.d.ts +0 -4
  259. package/lib/types/XYNumberArray.js +0 -3
  260. package/lib/types/XYNumberArray.js.map +0 -1
  261. package/lib/types/dataStructure.js.map +0 -1
  262. package/lib/types/nmrAssigment.js.map +0 -1
  263. package/lib/types/prediction1D.js.map +0 -1
  264. package/lib/types/prediction2D.d.ts +0 -0
  265. package/lib/types/prediction2D.js +0 -2
  266. package/lib/types/prediction2D.js.map +0 -1
  267. package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
  268. package/lib-esm/types/MPFPeak.js +0 -2
  269. package/lib-esm/types/MPFPeak.js.map +0 -1
  270. package/lib-esm/types/MakeMandatory.js.map +0 -1
  271. package/lib-esm/types/XYNumberArray.js +0 -2
  272. package/lib-esm/types/XYNumberArray.js.map +0 -1
  273. package/lib-esm/types/dataStructure.js.map +0 -1
  274. package/lib-esm/types/nmrAssigment.js.map +0 -1
  275. package/lib-esm/types/prediction1D.js.map +0 -1
  276. package/lib-esm/types/prediction2D.js +0 -2
  277. package/lib-esm/types/prediction2D.js.map +0 -1
  278. package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
  279. package/src/types/MPFPeak.ts +0 -9
  280. package/src/types/NMRZone.ts +0 -10
  281. package/src/types/XYNumberArray.ts +0 -4
  282. package/src/types/prediction2D.ts +0 -0
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package/lib/assignment/get1HAssignments.d.ts CHANGED
@@ -1,8 +1,8 @@
1
1
  import { Molecule } from 'openchemlib';
2
2
  import { NMRRange } from '..';
3
3
  import { PredictProtonOptions } from '../prediction/predictProton';
4
- import { MakeMandatory } from '../types/MakeMandatory';
5
- import type { NMRSignal1D } from '../types/NMRSignal1D';
4
+ import type { NMRSignal1D } from '../signals/NMRSignal1D';
5
+ import { MakeMandatory } from '../utilities/MakeMandatory';
6
6
  import { RestrictionByCS } from './utils/buildAssignments';
7
7
  export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
8
8
  export declare type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;
package/lib/{types → assignment}/nmrAssigment.d.ts RENAMED
@@ -1,6 +1,6 @@
1
1
  import { Molecule } from 'openchemlib';
2
- import type { NMRRange } from './NMRRange';
3
- import type { NMRZone } from './NMRZone';
2
+ import type { NMRRange } from '../xy/NMRRange';
3
+ import type { NMRZone } from '../xyz/NMRZone';
4
4
  export interface NMRAssignmentType {
5
5
  /**
6
6
  * It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }
package/lib/{types → assignment}/nmrAssigment.js RENAMED
File without changes
package/lib/assignment/nmrAssigment.js.map ADDED
@@ -0,0 +1 @@
1
+ {"version":3,"file":"nmrAssigment.js","sourceRoot":"","sources":["../../src/assignment/nmrAssigment.ts"],"names":[],"mappings":""}
package/lib/assignment/utils/buildAssignments.js.map CHANGED
@@ -1 +1 @@
1
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package/lib/assignment/utils/createMapPossibleAssignments.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import { MakeMandatory } from '../../types/MakeMandatory';
1
+ import { MakeMandatory } from '../../utilities/MakeMandatory';
2
2
  import type { Targets } from '../get1HAssignments';
3
3
  import type { RestrictionByCS, Predictions1Dassignments } from './buildAssignments';
4
4
  declare type RestrictionByCSMandatory = MakeMandatory<RestrictionByCS, 'chemicalShiftRestriction' | 'tolerance' | 'useChemicalShiftScore'>;
package/lib/assignment/utils/createMapPossibleAssignments.js.map CHANGED
@@ -1 +1 @@
1
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1
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package/lib/constants/couplingValues.js.map CHANGED
@@ -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/databases/DatabaseNMREntry.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import { NMRRange } from '../types/NMRRange';
1
+ import { NMRRange } from '../xy/NMRRange';
2
2
  export interface DatabaseNMREntry {
3
3
  smiles?: string;
4
4
  solvent: string;
package/lib/index.d.ts CHANGED
@@ -19,17 +19,16 @@ 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';
26
26
  export * from './databases/protonImpurities';
27
- export type { NMRSignal1D } from './types/NMRSignal1D';
28
- export type { NMRSignal2D } from './types/NMRSignal2D';
29
- export type { NMRRange } from './types/NMRRange';
30
- export type { NMRZone } from './types/NMRZone';
31
- export type { XYNumberArray } from './types/XYNumberArray';
32
- export type { NMRPeak1D } from './types/NMRPeak1D';
33
- export type { Prediction1D } from './types/prediction1D';
34
- export type { Jcoupling } from './types/jcoupling';
35
- export type { DataBaseLevelStructure, DataBaseStructure, } from './types/dataStructure';
27
+ export type { NMRSignal1D } from './signals/NMRSignal1D';
28
+ export type { NMRSignal2D } from './xyz/NMRSignal2D';
29
+ export type { NMRRange } from './xy/NMRRange';
30
+ export type { NMRZone } from './xyz/NMRZone';
31
+ export type { NMRPeak1D } from './peaks/NMRPeak1D';
32
+ export type { Prediction1D } from './prediction/prediction1D';
33
+ export type { Jcoupling } from './signals/jcoupling';
34
+ export type { DataBaseLevelStructure, DataBaseStructure, } from './prediction/dataStructure';
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);
package/lib/ml-matrix-convolution.d.ts ADDED
@@ -0,0 +1,8 @@
1
+ declare module 'ml-matrix-convolution' {
2
+ interface ConvolutionOptions {
3
+ rows: number;
4
+ cols: number;
5
+ }
6
+ function fft(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
7
+ function direct(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
8
+ }
package/lib/ml-matrix-convolution.js ADDED
@@ -0,0 +1,2 @@
1
+ "use strict";
2
+ //# sourceMappingURL=ml-matrix-convolution.js.map
package/lib/ml-matrix-convolution.js.map ADDED
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ml-matrix-convolution.js","sourceRoot":"","sources":["../src/ml-matrix-convolution.ts"],"names":[],"mappings":""}
package/lib/ml-simple-clustering.d.ts ADDED
@@ -0,0 +1,8 @@
1
+ declare module 'ml-simple-clustering' {
2
+ export = simpleClustering;
3
+ function simpleClustering(dataMatrix: number[] | number[][], options?: OptionsSimpleClustering): number[][];
4
+ }
5
+ interface OptionsSimpleClustering {
6
+ threshold?: number;
7
+ out?: 'assignment' | 'indexes' | 'values';
8
+ }
package/lib/ml-simple-clustering.js ADDED
@@ -0,0 +1,2 @@
1
+ "use strict";
2
+ //# sourceMappingURL=ml-simple-clustering.js.map
package/lib/ml-simple-clustering.js.map ADDED
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ml-simple-clustering.js","sourceRoot":"","sources":["../src/ml-simple-clustering.ts"],"names":[],"mappings":""}
package/lib/{types → peaks}/NMRPeak1D.d.ts RENAMED
File without changes
package/lib/{types → peaks}/NMRPeak1D.js RENAMED
File without changes
package/lib/{types → peaks}/NMRPeak1D.js.map RENAMED
@@ -1 +1 @@
1
- {"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/types/NMRPeak1D.ts"],"names":[],"mappings":""}
1
+ {"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/peaks/NMRPeak1D.ts"],"names":[],"mappings":""}
package/lib/peaks/peaksFilterImpurities.d.ts CHANGED
@@ -1,5 +1,5 @@
1
1
  import { impurities } from '../constants/impurities';
2
- import type { NMRPeak1D } from '../types/NMRPeak1D';
2
+ import type { NMRPeak1D } from './NMRPeak1D';
3
3
  declare type Solvent = keyof typeof impurities;
4
4
  export interface OptionsPeaksFilterImpurities {
5
5
  /**
package/lib/peaks/peaksFilterImpurities.js.map CHANGED
@@ -1 +1 @@
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package/lib/peaks/peaksToRanges.d.ts CHANGED
@@ -1,6 +1,6 @@
1
1
  import type { DataXY } from 'cheminfo-types';
2
- import type { NMRPeak1D } from '../types/NMRPeak1D';
3
- import type { NMRRange } from '../types/NMRRange';
2
+ import type { NMRRange } from '../xy/NMRRange';
3
+ import type { NMRPeak1D } from './NMRPeak1D';
4
4
  export interface OptionsPeaksToRanges {
5
5
  /**
6
6
  * Number of hydrogens or some number to normalize the integration data. If it's zero return the absolute integration value
package/lib/peaks/util/determineRealTop.d.ts CHANGED
@@ -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[];
package/lib/peaks/util/determineRealTop.js.map CHANGED
@@ -1 +1 @@
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package/lib/peaks/util/jAnalyzer.d.ts CHANGED
@@ -1,5 +1,5 @@
1
- import type { MakeMandatory } from '../../types/MakeMandatory';
2
- import type { NMRPeak1D } from '../../types/NMRPeak1D';
1
+ import type { MakeMandatory } from '../../utilities/MakeMandatory';
2
+ import type { NMRPeak1D } from '../NMRPeak1D';
3
3
  export interface JAxisKeys {
4
4
  [key: string]: string;
5
5
  jAxis: string;
package/lib/peaks/util/jAnalyzer.js CHANGED
@@ -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
package/lib/peaks/util/jAnalyzer.js.map CHANGED
@@ -1 +1 @@
1
- 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package/lib/peaks/util/joinRanges.d.ts CHANGED
@@ -1,2 +1,2 @@
1
- import type { NMRRange } from '../../types/NMRRange';
1
+ import type { NMRRange } from '../../xy/NMRRange';
2
2
  export declare function joinRanges(ranges: NMRRange[]): NMRRange[];
package/lib/peaks/util/peakOptimizer.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import type { MPFPeak } from '../../types/MPFPeak';
2
- import type { NMRSignal2D } from '../../types/NMRSignal2D';
3
- export declare function clean(peaks: MPFPeak[], threshold: number): MPFPeak[];
1
+ import type { Peak2D } from 'ml-matrix-peaks-finder';
2
+ import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
3
+ export declare function clean(peaks: Peak2D[], threshold: number): Peak2D[];
4
4
  export declare function enhanceSymmetry(signals: NMRSignal2D[]): any[];
package/lib/peaks/util/peakOptimizer.js.map CHANGED
@@ -1 +1 @@
1
- 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package/lib/{types → prediction}/dataStructure.d.ts RENAMED
File without changes
package/lib/{types → prediction}/dataStructure.js RENAMED
File without changes
package/lib/prediction/dataStructure.js.map ADDED
@@ -0,0 +1 @@
1
+ {"version":3,"file":"dataStructure.js","sourceRoot":"","sources":["../../src/prediction/dataStructure.ts"],"names":[],"mappings":""}
package/lib/prediction/predictAll.d.ts CHANGED
@@ -1,7 +1,7 @@
1
1
  import type { Molecule } from 'openchemlib';
2
- import type { Prediction1D } from '../types/prediction1D';
3
2
  import { PredictCarbonOptions } from './predictCarbon';
4
3
  import { PredictProtonOptions } from './predictProton';
4
+ import type { Prediction1D } from './prediction1D';
5
5
  import type { Predictor } from './utils/predict2D';
6
6
  export interface PredictAllOptions {
7
7
  /**
package/lib/prediction/predictAll.js CHANGED
@@ -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
  };
25
25
  const { molfile, diaIDs } = xPrediction;
26
26
  const spectra = {
package/lib/prediction/predictAll.js.map CHANGED
@@ -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":";;;AAEA,+CAA4C;AAC5C,mDAAsE;AACtE,+CAA4C;AAC5C,+CAA4C;AAC5C,mDAAsE;AAEtE,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"}
package/lib/prediction/predictCOSY.d.ts CHANGED
@@ -1,6 +1,6 @@
1
1
  import { Molecule } from 'openchemlib';
2
- import type { Prediction1D } from '../types/prediction1D';
3
2
  import { PredictProtonOptions } from './predictProton';
3
+ import type { Prediction1D } from './prediction1D';
4
4
  import { Predictor } from './utils/predict2D';
5
5
  export interface PredictCOSYOptions {
6
6
  /**
package/lib/prediction/predictCOSY.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;AAIA,mDAAsE;AACtE,iDAAyD;AA4CzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,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,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC;AAzBD,kCAyBC"}
1
+ {"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":";;;AAEA,mDAAsE;AAEtE,iDAAyD;AA4CzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,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,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC;AAzBD,kCAyBC"}
package/lib/prediction/predictCarbon.d.ts CHANGED
@@ -1,6 +1,6 @@
1
1
  import type { Molecule } from 'openchemlib';
2
- import type { DataBaseStructure } from '../types/dataStructure';
3
- import type { Prediction1D } from '../types/prediction1D';
2
+ import type { DataBaseStructure } from './dataStructure';
3
+ import type { Prediction1D } from './prediction1D';
4
4
  export interface PredictCarbonOptions {
5
5
  /**
6
6
  * URL pointing to a database in json format
package/lib/prediction/predictCarbon.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAGhC,gEAA6D;AAM7D,6DAA0D;AAC1D,iEAA8D;AAC9D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,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;AAEI,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;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,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,IAAA,qCAAiB,EAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AA5CD,sCA4CC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM,EAAE,MAAM;YACd,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,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,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,aAAa,CAAC,CAAC;AACtC,CAAC"}
1
+ {"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAgC;AAIhC,gEAA6D;AAK7D,6DAA0D;AAC1D,iEAA8D;AAC9D,mEAAgE;AAChE,qDAA8D;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,IAAA,qBAAK,EAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,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;AAEI,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,IAAA,iCAAe,EAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;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,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,IAAA,uCAAkB,EACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,IAAA,qCAAiB,EAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AA5CD,sCA4CC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM,EAAE,MAAM;YACd,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,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,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,aAAa,CAAC,CAAC;AACtC,CAAC"}
package/lib/prediction/predictHMBC.d.ts CHANGED
@@ -1,7 +1,7 @@
1
1
  import { Molecule } from 'openchemlib';
2
- import type { Prediction1D } from '../types/prediction1D';
3
2
  import type { PredictCarbonOptions } from './predictCarbon';
4
3
  import type { PredictProtonOptions } from './predictProton';
4
+ import type { Prediction1D } from './prediction1D';
5
5
  import type { Predictor } from './utils/predict2D';
6
6
  /**
7
7
  * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
package/lib/prediction/predictHMBC.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAIA,mDAAgD;AAEhD,mDAAgD;AAEhD,iDAA8C;AA+CvC,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,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,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"}
1
+ {"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":";;;AAEA,mDAAgD;AAEhD,mDAAgD;AAGhD,iDAA8C;AA+CvC,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,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,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"}
package/lib/prediction/predictHSQC.d.ts CHANGED
@@ -1,7 +1,7 @@
1
1
  import { Molecule } from 'openchemlib';
2
- import type { Prediction1D } from '../types/prediction1D';
3
2
  import { PredictCarbonOptions } from './predictCarbon';
4
3
  import { PredictProtonOptions } from './predictProton';
4
+ import type { Prediction1D } from './prediction1D';
5
5
  import { Predictor } from './utils/predict2D';
6
6
  export interface PredictHSQCOptions {
7
7
  /**
package/lib/prediction/predictHSQC.js.map CHANGED
@@ -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":";;;AAEA,mDAAsE;AACtE,mDAAsE;AAEtE,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"}
package/lib/prediction/predictProton.d.ts CHANGED
@@ -1,5 +1,5 @@
1
1
  import type { Molecule } from 'openchemlib';
2
- import type { Prediction1D } from '../types/prediction1D';
2
+ import type { Prediction1D } from './prediction1D';
3
3
  /**
4
4
  * Makes a prediction using proton.
5
5
  * @returns {Promise<object>} - object with molfile, diaIDs, signals, joined signals by diaIDs and ranges.
package/lib/prediction/predictProton.js CHANGED
@@ -24,7 +24,7 @@ async function predictProton(molecule, options = {}) {
24
24
  formData.append('molfile', molfile);
25
25
  const response = await (0, cross_fetch_1.default)('https://www.nmrdb.org/service/predictor', {
26
26
  method: 'POST',
27
- //@ts-expect-error
27
+ // @ts-expect-error RequestInit type does not include FormData.
28
28
  body: formData,
29
29
  });
30
30
  result = await response.text();
@@ -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
  }