Add merged processing artifact
Browse files- merged/canonical_analysis.json +298 -0
- merged/merged_benchmark_test.parquet +3 -0
- merged/merged_benchmark_test_disjoint.parquet +3 -0
- merged/merged_benchmark_test_disjoint_cleaned.parquet +3 -0
- merged/merged_train_val_all.parquet +3 -0
- merged/merged_train_val_all_disjoint.parquet +3 -0
- merged/merged_train_val_all_disjoint_cleaned.parquet +3 -0
- merged/processor_compatibility_merged_benchmark_test_disjoint.json +67 -0
merged/canonical_analysis.json
ADDED
|
@@ -0,0 +1,298 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"files": [
|
| 3 |
+
{
|
| 4 |
+
"both_modality_usable_count": 179032,
|
| 5 |
+
"bytes": 82614791,
|
| 6 |
+
"c_nmr_peaks": {
|
| 7 |
+
"empty_record_count": 15866,
|
| 8 |
+
"maximum_peaks_per_record": 74,
|
| 9 |
+
"null_record_count": 0,
|
| 10 |
+
"shift_max": 39353.0,
|
| 11 |
+
"shift_min": -15.53,
|
| 12 |
+
"total_peak_count": 3106648
|
| 13 |
+
},
|
| 14 |
+
"canonical_multiplicity_counts": {
|
| 15 |
+
"<unk>": 41376,
|
| 16 |
+
"bd": 352,
|
| 17 |
+
"br": 3570,
|
| 18 |
+
"d": 317629,
|
| 19 |
+
"dd": 146890,
|
| 20 |
+
"ddd": 50552,
|
| 21 |
+
"dddd": 13180,
|
| 22 |
+
"ddp": 323,
|
| 23 |
+
"ddq": 2200,
|
| 24 |
+
"ddt": 17986,
|
| 25 |
+
"dq": 12184,
|
| 26 |
+
"dqd": 1529,
|
| 27 |
+
"dt": 35794,
|
| 28 |
+
"m": 523549,
|
| 29 |
+
"q": 28930,
|
| 30 |
+
"qd": 3027,
|
| 31 |
+
"quint": 10975,
|
| 32 |
+
"s": 322949,
|
| 33 |
+
"sept": 2947,
|
| 34 |
+
"t": 143908,
|
| 35 |
+
"td": 23205,
|
| 36 |
+
"tt": 11446
|
| 37 |
+
},
|
| 38 |
+
"duplicate_record_id_count": null,
|
| 39 |
+
"duplicate_record_ids_checked": false,
|
| 40 |
+
"h_nmr_peaks": {
|
| 41 |
+
"empty_record_count": 13533,
|
| 42 |
+
"maximum_peaks_per_record": 34,
|
| 43 |
+
"null_record_count": 0,
|
| 44 |
+
"shift_max": 3437.0,
|
| 45 |
+
"shift_min": -8.42,
|
| 46 |
+
"total_peak_count": 1714501
|
| 47 |
+
},
|
| 48 |
+
"path": "datasets/merged/merged_benchmark_test.parquet",
|
| 49 |
+
"proton_integration": {
|
| 50 |
+
"null_count": 0,
|
| 51 |
+
"zero_count": 959
|
| 52 |
+
},
|
| 53 |
+
"proton_j_values": {
|
| 54 |
+
"empty_count": 861336,
|
| 55 |
+
"nonempty_count": 853165,
|
| 56 |
+
"null_count": 0
|
| 57 |
+
},
|
| 58 |
+
"records_fully_validated": false,
|
| 59 |
+
"row_groups": 5,
|
| 60 |
+
"rows": 208431,
|
| 61 |
+
"schema_matches_canonical": true,
|
| 62 |
+
"schema_metadata": {
|
| 63 |
+
"canonical_schema_version": "2",
|
| 64 |
+
"merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py",
|
| 65 |
+
"rdkit_version": "2026.03.4",
|
| 66 |
+
"source_datasets": "[\"mst_nmr/test.parquet\", \"nmrexp/test.parquet\", \"nmrtrans/test.parquet\"]"
|
| 67 |
+
},
|
| 68 |
+
"source_values": {
|
| 69 |
+
"NMRPeak-MST-NMR": 79437,
|
| 70 |
+
"NMRPeak-NMRexp": 107696,
|
| 71 |
+
"NMRTrans-NMRSpec": 21298
|
| 72 |
+
}
|
| 73 |
+
},
|
| 74 |
+
{
|
| 75 |
+
"both_modality_usable_count": 155290,
|
| 76 |
+
"bytes": 76134747,
|
| 77 |
+
"c_nmr_peaks": {
|
| 78 |
+
"empty_record_count": 14194,
|
| 79 |
+
"maximum_peaks_per_record": 74,
|
| 80 |
+
"null_record_count": 0,
|
| 81 |
+
"shift_max": 39353.0,
|
| 82 |
+
"shift_min": -15.53,
|
| 83 |
+
"total_peak_count": 2758059
|
| 84 |
+
},
|
| 85 |
+
"canonical_multiplicity_counts": {
|
| 86 |
+
"<unk>": 36045,
|
| 87 |
+
"bd": 296,
|
| 88 |
+
"br": 2828,
|
| 89 |
+
"d": 278137,
|
| 90 |
+
"dd": 129990,
|
| 91 |
+
"ddd": 45681,
|
| 92 |
+
"dddd": 11826,
|
| 93 |
+
"ddp": 265,
|
| 94 |
+
"ddq": 1993,
|
| 95 |
+
"ddt": 16197,
|
| 96 |
+
"dq": 11037,
|
| 97 |
+
"dqd": 1351,
|
| 98 |
+
"dt": 32160,
|
| 99 |
+
"m": 456693,
|
| 100 |
+
"q": 25698,
|
| 101 |
+
"qd": 2695,
|
| 102 |
+
"quint": 10151,
|
| 103 |
+
"s": 284695,
|
| 104 |
+
"sept": 2693,
|
| 105 |
+
"t": 127545,
|
| 106 |
+
"td": 20748,
|
| 107 |
+
"tt": 10497
|
| 108 |
+
},
|
| 109 |
+
"duplicate_record_id_count": null,
|
| 110 |
+
"duplicate_record_ids_checked": false,
|
| 111 |
+
"h_nmr_peaks": {
|
| 112 |
+
"empty_record_count": 12017,
|
| 113 |
+
"maximum_peaks_per_record": 34,
|
| 114 |
+
"null_record_count": 0,
|
| 115 |
+
"shift_max": 3437.0,
|
| 116 |
+
"shift_min": -8.42,
|
| 117 |
+
"total_peak_count": 1509221
|
| 118 |
+
},
|
| 119 |
+
"path": "datasets/merged/merged_benchmark_test_disjoint.parquet",
|
| 120 |
+
"proton_integration": {
|
| 121 |
+
"null_count": 0,
|
| 122 |
+
"zero_count": 874
|
| 123 |
+
},
|
| 124 |
+
"proton_j_values": {
|
| 125 |
+
"empty_count": 753304,
|
| 126 |
+
"nonempty_count": 755917,
|
| 127 |
+
"null_count": 0
|
| 128 |
+
},
|
| 129 |
+
"records_fully_validated": false,
|
| 130 |
+
"row_groups": 4,
|
| 131 |
+
"rows": 181501,
|
| 132 |
+
"schema_matches_canonical": true,
|
| 133 |
+
"schema_metadata": {
|
| 134 |
+
"canonical_schema_version": "2",
|
| 135 |
+
"disjoin_identity": "RDKit connectivity InChIKey",
|
| 136 |
+
"disjoin_removed_record_count": "26930",
|
| 137 |
+
"disjoin_script": "/mnt/filesystem-test/nmr/scripts/data/postprocess/disjoin_benchmark_from_train.py",
|
| 138 |
+
"disjointed_against": "[\"datasets/merged/merged_train_val_all.parquet\"]",
|
| 139 |
+
"disjointed_from": "datasets/merged/merged_benchmark_test.parquet",
|
| 140 |
+
"merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py",
|
| 141 |
+
"rdkit_version": "2026.03.4",
|
| 142 |
+
"source_datasets": "[\"mst_nmr/test.parquet\", \"nmrexp/test.parquet\", \"nmrtrans/test.parquet\"]"
|
| 143 |
+
},
|
| 144 |
+
"source_values": {
|
| 145 |
+
"NMRPeak-MST-NMR": 73346,
|
| 146 |
+
"NMRPeak-NMRexp": 95317,
|
| 147 |
+
"NMRTrans-NMRSpec": 12838
|
| 148 |
+
}
|
| 149 |
+
},
|
| 150 |
+
{
|
| 151 |
+
"both_modality_usable_count": 1612029,
|
| 152 |
+
"bytes": 732474740,
|
| 153 |
+
"c_nmr_peaks": {
|
| 154 |
+
"empty_record_count": 141636,
|
| 155 |
+
"maximum_peaks_per_record": 263,
|
| 156 |
+
"null_record_count": 0,
|
| 157 |
+
"shift_max": 640221.0,
|
| 158 |
+
"shift_min": -35.54,
|
| 159 |
+
"total_peak_count": 28010678
|
| 160 |
+
},
|
| 161 |
+
"canonical_multiplicity_counts": {
|
| 162 |
+
"<unk>": 369978,
|
| 163 |
+
"bd": 3021,
|
| 164 |
+
"br": 32021,
|
| 165 |
+
"d": 2854850,
|
| 166 |
+
"dd": 1327255,
|
| 167 |
+
"ddd": 456370,
|
| 168 |
+
"dddd": 118778,
|
| 169 |
+
"ddp": 2855,
|
| 170 |
+
"ddq": 20238,
|
| 171 |
+
"ddt": 160934,
|
| 172 |
+
"dq": 109239,
|
| 173 |
+
"dqd": 13251,
|
| 174 |
+
"dt": 323929,
|
| 175 |
+
"m": 4710832,
|
| 176 |
+
"q": 259930,
|
| 177 |
+
"qd": 26999,
|
| 178 |
+
"quint": 97957,
|
| 179 |
+
"s": 2904558,
|
| 180 |
+
"sept": 27401,
|
| 181 |
+
"t": 1295174,
|
| 182 |
+
"td": 210060,
|
| 183 |
+
"tt": 104835
|
| 184 |
+
},
|
| 185 |
+
"duplicate_record_id_count": null,
|
| 186 |
+
"duplicate_record_ids_checked": false,
|
| 187 |
+
"h_nmr_peaks": {
|
| 188 |
+
"empty_record_count": 121669,
|
| 189 |
+
"maximum_peaks_per_record": 29,
|
| 190 |
+
"null_record_count": 0,
|
| 191 |
+
"shift_max": 20130.26,
|
| 192 |
+
"shift_min": -15.0,
|
| 193 |
+
"total_peak_count": 15430465
|
| 194 |
+
},
|
| 195 |
+
"path": "datasets/merged/merged_train_val_all.parquet",
|
| 196 |
+
"proton_integration": {
|
| 197 |
+
"null_count": 0,
|
| 198 |
+
"zero_count": 8126
|
| 199 |
+
},
|
| 200 |
+
"proton_j_values": {
|
| 201 |
+
"empty_count": 7745377,
|
| 202 |
+
"nonempty_count": 7685088,
|
| 203 |
+
"null_count": 0
|
| 204 |
+
},
|
| 205 |
+
"records_fully_validated": false,
|
| 206 |
+
"row_groups": 38,
|
| 207 |
+
"rows": 1875334,
|
| 208 |
+
"schema_matches_canonical": true,
|
| 209 |
+
"schema_metadata": {
|
| 210 |
+
"canonical_schema_version": "2",
|
| 211 |
+
"merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py",
|
| 212 |
+
"rdkit_version": "2026.03.4",
|
| 213 |
+
"source_datasets": "[\"nmrexp/train.parquet\", \"nmrexp/val.parquet\", \"nmrtrans/train.parquet\", \"nmrtrans/val.parquet\", \"mst_nmr/train.parquet\", \"mst_nmr/val.parquet\"]"
|
| 214 |
+
},
|
| 215 |
+
"source_values": {
|
| 216 |
+
"NMRPeak-MST-NMR": 714933,
|
| 217 |
+
"NMRPeak-NMRexp": 969259,
|
| 218 |
+
"NMRTrans-NMRSpec": 191142
|
| 219 |
+
}
|
| 220 |
+
},
|
| 221 |
+
{
|
| 222 |
+
"both_modality_usable_count": 1605797,
|
| 223 |
+
"bytes": 730349575,
|
| 224 |
+
"c_nmr_peaks": {
|
| 225 |
+
"empty_record_count": 141290,
|
| 226 |
+
"maximum_peaks_per_record": 263,
|
| 227 |
+
"null_record_count": 0,
|
| 228 |
+
"shift_max": 640221.0,
|
| 229 |
+
"shift_min": -35.54,
|
| 230 |
+
"total_peak_count": 27953332
|
| 231 |
+
},
|
| 232 |
+
"canonical_multiplicity_counts": {
|
| 233 |
+
"<unk>": 368477,
|
| 234 |
+
"bd": 3010,
|
| 235 |
+
"br": 31803,
|
| 236 |
+
"d": 2848814,
|
| 237 |
+
"dd": 1324320,
|
| 238 |
+
"ddd": 455533,
|
| 239 |
+
"dddd": 118572,
|
| 240 |
+
"ddp": 2837,
|
| 241 |
+
"ddq": 20168,
|
| 242 |
+
"ddt": 160543,
|
| 243 |
+
"dq": 108805,
|
| 244 |
+
"dqd": 13196,
|
| 245 |
+
"dt": 323151,
|
| 246 |
+
"m": 4700254,
|
| 247 |
+
"q": 259199,
|
| 248 |
+
"qd": 26904,
|
| 249 |
+
"quint": 97634,
|
| 250 |
+
"s": 2897721,
|
| 251 |
+
"sept": 27296,
|
| 252 |
+
"t": 1291355,
|
| 253 |
+
"td": 209427,
|
| 254 |
+
"tt": 104429
|
| 255 |
+
},
|
| 256 |
+
"duplicate_record_id_count": null,
|
| 257 |
+
"duplicate_record_ids_checked": false,
|
| 258 |
+
"h_nmr_peaks": {
|
| 259 |
+
"empty_record_count": 121389,
|
| 260 |
+
"maximum_peaks_per_record": 29,
|
| 261 |
+
"null_record_count": 0,
|
| 262 |
+
"shift_max": 20130.26,
|
| 263 |
+
"shift_min": -15.0,
|
| 264 |
+
"total_peak_count": 15393448
|
| 265 |
+
},
|
| 266 |
+
"path": "datasets/merged/merged_train_val_all_disjoint.parquet",
|
| 267 |
+
"proton_integration": {
|
| 268 |
+
"null_count": 0,
|
| 269 |
+
"zero_count": 8114
|
| 270 |
+
},
|
| 271 |
+
"proton_j_values": {
|
| 272 |
+
"empty_count": 7727230,
|
| 273 |
+
"nonempty_count": 7666218,
|
| 274 |
+
"null_count": 0
|
| 275 |
+
},
|
| 276 |
+
"records_fully_validated": false,
|
| 277 |
+
"row_groups": 38,
|
| 278 |
+
"rows": 1868476,
|
| 279 |
+
"schema_matches_canonical": true,
|
| 280 |
+
"schema_metadata": {
|
| 281 |
+
"canonical_schema_version": "2",
|
| 282 |
+
"extraction_script": "/mnt/filesystem-test/nmr/scripts/postprocess/extract_annotated_peaks.py",
|
| 283 |
+
"match_identity": "exact RDKit full InChIKey equality",
|
| 284 |
+
"merger_script": "/mnt/filesystem-test/nmr/scripts/postprocess/merge_datasets.py",
|
| 285 |
+
"rdkit_version": "2026.03.4",
|
| 286 |
+
"removed_property_endpoints": "[\"solubility_aqsoldb\", \"ld50_zhu\", \"ames\"]",
|
| 287 |
+
"removed_record_count": "6858",
|
| 288 |
+
"source_dataset": "merged_train_val_all minus exact TDC property matches",
|
| 289 |
+
"source_datasets": "[\"nmrexp/train.parquet\", \"nmrexp/val.parquet\", \"nmrtrans/train.parquet\", \"nmrtrans/val.parquet\", \"mst_nmr/train.parquet\", \"mst_nmr/val.parquet\"]"
|
| 290 |
+
},
|
| 291 |
+
"source_values": {
|
| 292 |
+
"NMRPeak-MST-NMR": 711859,
|
| 293 |
+
"NMRPeak-NMRexp": 966399,
|
| 294 |
+
"NMRTrans-NMRSpec": 190218
|
| 295 |
+
}
|
| 296 |
+
}
|
| 297 |
+
]
|
| 298 |
+
}
|
merged/merged_benchmark_test.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7d1dab6a58b8cfa8a604aa4dfe3e37a8b448be414a069a3b3b05aee799187bca
|
| 3 |
+
size 82614791
|
merged/merged_benchmark_test_disjoint.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a0e66656f6c00f6a680e9ea26fa44bf07b8289594467c22d10e40420bf5c5de5
|
| 3 |
+
size 76134747
|
merged/merged_benchmark_test_disjoint_cleaned.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:dec1a894cc270ffdf96ac637848739577b6262074e92e979c01298a7319a1c8a
|
| 3 |
+
size 11293
|
merged/merged_train_val_all.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1c7620b3be5ed7a63066f072e2e723fbd1e64e75479e7d1cc3123aa8d64d6934
|
| 3 |
+
size 732474740
|
merged/merged_train_val_all_disjoint.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b2c5e7c150acf8106746c5b950e061874eb52d9fc32f9343fa354ee2c7f2f1a2
|
| 3 |
+
size 730349575
|
merged/merged_train_val_all_disjoint_cleaned.parquet
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:60d5e4cdcb2d86878f9ceef1e9f095ec714cae9de93e6ca4dd504ef34f7f24bc
|
| 3 |
+
size 354515
|
merged/processor_compatibility_merged_benchmark_test_disjoint.json
ADDED
|
@@ -0,0 +1,67 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"dataset": "merged_benchmark_test_disjoint",
|
| 3 |
+
"input": "datasets/merged/merged_benchmark_test_disjoint.parquet",
|
| 4 |
+
"mode": "canonical",
|
| 5 |
+
"models": {
|
| 6 |
+
"nmrpeak": {
|
| 7 |
+
"accepted_records": 154625,
|
| 8 |
+
"issue_occurrence_counts": {
|
| 9 |
+
"invalid_integration": 874,
|
| 10 |
+
"missing_c_nmr": 14194,
|
| 11 |
+
"missing_h_nmr": 12017
|
| 12 |
+
},
|
| 13 |
+
"record_issue_code_counts": {
|
| 14 |
+
"invalid_integration": 665,
|
| 15 |
+
"missing_c_nmr": 14194,
|
| 16 |
+
"missing_h_nmr": 12017
|
| 17 |
+
},
|
| 18 |
+
"rejected_records": 26876
|
| 19 |
+
},
|
| 20 |
+
"nmrsolver": {
|
| 21 |
+
"accepted_records": 154625,
|
| 22 |
+
"issue_occurrence_counts": {
|
| 23 |
+
"missing_c_nmr": 14194,
|
| 24 |
+
"missing_h_nmr": 12017,
|
| 25 |
+
"missing_proton_expansion": 874
|
| 26 |
+
},
|
| 27 |
+
"record_issue_code_counts": {
|
| 28 |
+
"missing_c_nmr": 14194,
|
| 29 |
+
"missing_h_nmr": 12017,
|
| 30 |
+
"missing_proton_expansion": 665
|
| 31 |
+
},
|
| 32 |
+
"rejected_records": 26876
|
| 33 |
+
},
|
| 34 |
+
"nmrtrans": {
|
| 35 |
+
"accepted_records": 154418,
|
| 36 |
+
"issue_occurrence_counts": {
|
| 37 |
+
"missing_c_nmr": 14194,
|
| 38 |
+
"missing_h_nmr": 12017,
|
| 39 |
+
"missing_integration": 874,
|
| 40 |
+
"too_many_c_peaks": 215
|
| 41 |
+
},
|
| 42 |
+
"record_issue_code_counts": {
|
| 43 |
+
"missing_c_nmr": 14194,
|
| 44 |
+
"missing_h_nmr": 12017,
|
| 45 |
+
"missing_integration": 665,
|
| 46 |
+
"too_many_c_peaks": 215
|
| 47 |
+
},
|
| 48 |
+
"rejected_records": 27083
|
| 49 |
+
},
|
| 50 |
+
"ultranmr": {
|
| 51 |
+
"accepted_records": 154625,
|
| 52 |
+
"issue_occurrence_counts": {
|
| 53 |
+
"missing_c_nmr": 14194,
|
| 54 |
+
"missing_h_nmr": 12017,
|
| 55 |
+
"missing_proton_expansion": 874
|
| 56 |
+
},
|
| 57 |
+
"record_issue_code_counts": {
|
| 58 |
+
"missing_c_nmr": 14194,
|
| 59 |
+
"missing_h_nmr": 12017,
|
| 60 |
+
"missing_proton_expansion": 665
|
| 61 |
+
},
|
| 62 |
+
"rejected_records": 26876
|
| 63 |
+
}
|
| 64 |
+
},
|
| 65 |
+
"rows": 181501,
|
| 66 |
+
"scope": "processor field validation; NMRPeak sequence length is checked later during collation"
|
| 67 |
+
}
|