nmr-processing 9.9.1 → 9.9.3-pre.1691757604

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 (141) hide show
  1. package/lib/assignment/get13CAssignments.js +7 -4
  2. package/lib/assignment/get13CAssignments.js.map +1 -1
  3. package/lib/assignment/get1HAssignments.js +7 -5
  4. package/lib/assignment/get1HAssignments.js.map +1 -1
  5. package/lib/assignment/utils/generalAssignment/buildAssignments.d.ts +3 -1
  6. package/lib/assignment/utils/generalAssignment/buildAssignments.js +18 -7
  7. package/lib/assignment/utils/generalAssignment/buildAssignments.js.map +1 -1
  8. package/lib/databases/getDatabase.js +5 -2
  9. package/lib/databases/getDatabase.js.map +1 -1
  10. package/lib/index.d.ts +2 -7
  11. package/lib/index.js +2 -7
  12. package/lib/index.js.map +1 -1
  13. package/lib/prediction/GroupDiastereotopicAtomIDs.d.ts +6 -0
  14. package/lib/prediction/GroupDiastereotopicAtomIDs.js +3 -0
  15. package/lib/prediction/GroupDiastereotopicAtomIDs.js.map +1 -0
  16. package/lib/prediction/Prediction1D.d.ts +2 -7
  17. package/lib/prediction/Prediction2D.d.ts +2 -7
  18. package/lib/prediction/PredictionBase1D.d.ts +8 -0
  19. package/lib/prediction/PredictionBase1D.js +3 -0
  20. package/lib/prediction/PredictionBase1D.js.map +1 -0
  21. package/lib/prediction/PredictionBase2D.d.ts +8 -0
  22. package/lib/prediction/PredictionBase2D.js +3 -0
  23. package/lib/prediction/PredictionBase2D.js.map +1 -0
  24. package/lib/prediction/predict.d.ts +55 -0
  25. package/lib/prediction/predict.js +113 -0
  26. package/lib/prediction/predict.js.map +1 -0
  27. package/lib/prediction/predictCOSY.d.ts +15 -13
  28. package/lib/prediction/predictCOSY.js +3 -6
  29. package/lib/prediction/predictCOSY.js.map +1 -1
  30. package/lib/prediction/predictCarbon.d.ts +12 -4
  31. package/lib/prediction/predictCarbon.js +10 -16
  32. package/lib/prediction/predictCarbon.js.map +1 -1
  33. package/lib/prediction/predictHMBC.d.ts +16 -25
  34. package/lib/prediction/predictHMBC.js +3 -7
  35. package/lib/prediction/predictHMBC.js.map +1 -1
  36. package/lib/prediction/predictHSQC.d.ts +16 -25
  37. package/lib/prediction/predictHSQC.js +3 -7
  38. package/lib/prediction/predictHSQC.js.map +1 -1
  39. package/lib/prediction/predictProton.d.ts +7 -4
  40. package/lib/prediction/predictProton.js +8 -21
  41. package/lib/prediction/predictProton.js.map +1 -1
  42. package/lib/prediction/{predictAllSpectra.d.ts → predictSpectra.d.ts} +1 -1
  43. package/lib/prediction/{predictAllSpectra.js → predictSpectra.js} +7 -5
  44. package/lib/prediction/predictSpectra.js.map +1 -0
  45. package/lib/prediction/utils/fetchPrediction.d.ts +2 -3
  46. package/lib/prediction/utils/fetchPrediction.js +17 -9
  47. package/lib/prediction/utils/fetchPrediction.js.map +1 -1
  48. package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +4 -13
  49. package/lib/prediction/utils/getFilteredIDiaIDs.js +7 -20
  50. package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  51. package/lib/prediction/utils/isMolfileNotEmpty.d.ts +1 -0
  52. package/lib/prediction/utils/isMolfileNotEmpty.js +12 -0
  53. package/lib/prediction/utils/isMolfileNotEmpty.js.map +1 -0
  54. package/lib/prediction/utils/predict2D.d.ts +13 -16
  55. package/lib/prediction/utils/predict2D.js +41 -18
  56. package/lib/prediction/utils/predict2D.js.map +1 -1
  57. package/lib/prediction/utils/queryByHOSE.d.ts +1 -2
  58. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  59. package/lib/prediction/utils/shouldPredict.d.ts +2 -0
  60. package/lib/prediction/utils/shouldPredict.js +15 -0
  61. package/lib/prediction/utils/shouldPredict.js.map +1 -0
  62. package/lib-esm/assignment/get13CAssignments.js +7 -4
  63. package/lib-esm/assignment/get13CAssignments.js.map +1 -1
  64. package/lib-esm/assignment/get1HAssignments.js +7 -5
  65. package/lib-esm/assignment/get1HAssignments.js.map +1 -1
  66. package/lib-esm/assignment/utils/generalAssignment/buildAssignments.js +18 -7
  67. package/lib-esm/assignment/utils/generalAssignment/buildAssignments.js.map +1 -1
  68. package/lib-esm/databases/getDatabase.js +1 -1
  69. package/lib-esm/databases/getDatabase.js.map +1 -1
  70. package/lib-esm/index.js +2 -7
  71. package/lib-esm/index.js.map +1 -1
  72. package/lib-esm/prediction/GroupDiastereotopicAtomIDs.js +2 -0
  73. package/lib-esm/prediction/GroupDiastereotopicAtomIDs.js.map +1 -0
  74. package/lib-esm/prediction/PredictionBase1D.js +2 -0
  75. package/lib-esm/prediction/PredictionBase1D.js.map +1 -0
  76. package/lib-esm/prediction/PredictionBase2D.js +2 -0
  77. package/lib-esm/prediction/PredictionBase2D.js.map +1 -0
  78. package/lib-esm/prediction/predict.js +109 -0
  79. package/lib-esm/prediction/predict.js.map +1 -0
  80. package/lib-esm/prediction/predictCOSY.js +3 -6
  81. package/lib-esm/prediction/predictCOSY.js.map +1 -1
  82. package/lib-esm/prediction/predictCarbon.js +10 -16
  83. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  84. package/lib-esm/prediction/predictHMBC.js +3 -7
  85. package/lib-esm/prediction/predictHMBC.js.map +1 -1
  86. package/lib-esm/prediction/predictHSQC.js +3 -7
  87. package/lib-esm/prediction/predictHSQC.js.map +1 -1
  88. package/lib-esm/prediction/predictProton.js +8 -21
  89. package/lib-esm/prediction/predictProton.js.map +1 -1
  90. package/lib-esm/prediction/{predictAllSpectra.js → predictSpectra.js} +7 -5
  91. package/lib-esm/prediction/predictSpectra.js.map +1 -0
  92. package/lib-esm/prediction/utils/fetchPrediction.js +13 -8
  93. package/lib-esm/prediction/utils/fetchPrediction.js.map +1 -1
  94. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js +7 -20
  95. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  96. package/lib-esm/prediction/utils/isMolfileNotEmpty.js +8 -0
  97. package/lib-esm/prediction/utils/isMolfileNotEmpty.js.map +1 -0
  98. package/lib-esm/prediction/utils/predict2D.js +41 -18
  99. package/lib-esm/prediction/utils/predict2D.js.map +1 -1
  100. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  101. package/lib-esm/prediction/utils/shouldPredict.js +11 -0
  102. package/lib-esm/prediction/utils/shouldPredict.js.map +1 -0
  103. package/package.json +2 -3
  104. package/src/assignment/get13CAssignments.ts +9 -8
  105. package/src/assignment/get1HAssignments.ts +8 -9
  106. package/src/assignment/utils/generalAssignment/buildAssignments.ts +28 -12
  107. package/src/databases/getDatabase.ts +1 -1
  108. package/src/index.ts +3 -8
  109. package/src/prediction/GroupDiastereotopicAtomIDs.ts +6 -0
  110. package/src/prediction/Prediction1D.ts +2 -7
  111. package/src/prediction/Prediction2D.ts +2 -7
  112. package/src/prediction/PredictionBase1D.ts +9 -0
  113. package/src/prediction/PredictionBase2D.ts +9 -0
  114. package/src/prediction/predict.ts +201 -0
  115. package/src/prediction/predictCOSY.ts +18 -18
  116. package/src/prediction/predictCarbon.ts +28 -26
  117. package/src/prediction/predictHMBC.ts +17 -27
  118. package/src/prediction/predictHSQC.ts +18 -25
  119. package/src/prediction/predictProton.ts +16 -30
  120. package/src/prediction/{predictAllSpectra.ts → predictSpectra.ts} +6 -4
  121. package/src/prediction/utils/fetchPrediction.ts +16 -11
  122. package/src/prediction/utils/getFilteredIDiaIDs.ts +16 -49
  123. package/src/prediction/utils/isMolfileNotEmpty.ts +8 -0
  124. package/src/prediction/utils/predict2D.ts +69 -69
  125. package/src/prediction/utils/queryByHOSE.ts +2 -2
  126. package/src/prediction/utils/shouldPredict.ts +14 -0
  127. package/lib/prediction/predictAll.d.ts +0 -64
  128. package/lib/prediction/predictAll.js +0 -82
  129. package/lib/prediction/predictAll.js.map +0 -1
  130. package/lib/prediction/predictAllSpectra.js.map +0 -1
  131. package/lib/prediction/utils/getPredictions.d.ts +0 -4
  132. package/lib/prediction/utils/getPredictions.js +0 -18
  133. package/lib/prediction/utils/getPredictions.js.map +0 -1
  134. package/lib-esm/prediction/predictAll.js +0 -78
  135. package/lib-esm/prediction/predictAll.js.map +0 -1
  136. package/lib-esm/prediction/predictAllSpectra.js.map +0 -1
  137. package/lib-esm/prediction/utils/getPredictions.js +0 -14
  138. package/lib-esm/prediction/utils/getPredictions.js.map +0 -1
  139. package/src/openchemlib-utils.d.ts +0 -167
  140. package/src/prediction/predictAll.ts +0 -157
  141. package/src/prediction/utils/getPredictions.ts +0 -24
package/src/prediction/utils/getPredictions.ts DELETED
@@ -1,24 +0,0 @@
1
- import type { Molecule } from 'openchemlib/full';
2
-
3
- import type { Prediction1D } from '../Prediction1D';
4
-
5
- import type { Predictions, PredictOptions, Predictors } from './predict2D';
6
-
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- export async function getPredictions(
8
- key: string,
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- molecule: Molecule,
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- predictOptions: PredictOptions,
11
- predictor?: Predictors,
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- predictions?: Predictions,
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- ) {
14
- let prediction: Prediction1D | undefined;
15
- if (predictions?.[key]) {
16
- prediction = predictions[key];
17
- } else if (predictor) {
18
- const fromPredictor = predictor[key];
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- prediction = fromPredictor
20
- ? await fromPredictor(molecule, predictOptions[key])
21
- : undefined;
22
- }
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- return prediction;
24
- }