Add nmrgym processing artifact

nmrgym/all.parquet

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+oid sha256:5efa741acec75f7a881a4e806031c880a51856346e87a3cef2cd5c6a4fa3ff12
+size 35311571

nmrgym/canonical_analysis.json

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+{
+  "files": [
+    {
+      "both_modality_usable_count": 215861,
+      "bytes": 27527488,
+      "c_nmr_peaks": {
+        "empty_record_count": 0,
+        "maximum_peaks_per_record": 343,
+        "null_record_count": 0,
+        "shift_max": 7903365.0,
+        "shift_min": -124.29,
+        "total_peak_count": 4181260
+      },
+      "canonical_multiplicity_counts": {
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+      },
+      "duplicate_record_id_count": 0,
+      "duplicate_record_ids_checked": true,
+      "h_nmr_peaks": {
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+        "maximum_peaks_per_record": 878,
+        "null_record_count": 0,
+        "shift_max": 20142.28,
+        "shift_min": -331.0,
+        "total_peak_count": 3433200
+      },
+      "path": "/mnt/filesystem-test/nmr/datasets/nmrgym/train.parquet",
+      "proton_integration": {
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+        "zero_count": 0
+      },
+      "proton_j_values": {
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+        "nonempty_count": 0,
+        "null_count": 3433200
+      },
+      "records_fully_validated": true,
+      "row_groups": 5,
+      "rows": 215861,
+      "schema_matches_canonical": true,
+      "schema_metadata": {
+        "canonical_schema_version": "2",
+        "converter": "dataset_overlap_audit/convert_nmrgym.py",
+        "rdkit_version": "2026.03.4",
+        "source_dataset": "NMRGym"
+      },
+      "source_values": {
+        "NMRGym": 215861
+      }
+    },
+    {
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+      "bytes": 3764453,
+      "c_nmr_peaks": {
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+        "maximum_peaks_per_record": 116,
+        "null_record_count": 0,
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+        "shift_min": 0.21,
+        "total_peak_count": 594321
+      },
+      "canonical_multiplicity_counts": {
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+      "duplicate_record_id_count": 0,
+      "duplicate_record_ids_checked": true,
+      "h_nmr_peaks": {
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+        "maximum_peaks_per_record": 459,
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+        "shift_max": 876.83,
+        "shift_min": -273.292,
+        "total_peak_count": 452439
+      },
+      "path": "/mnt/filesystem-test/nmr/datasets/nmrgym/val.parquet",
+      "proton_integration": {
+        "null_count": 452439,
+        "zero_count": 0
+      },
+      "proton_j_values": {
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+        "nonempty_count": 0,
+        "null_count": 452439
+      },
+      "records_fully_validated": true,
+      "row_groups": 1,
+      "rows": 27084,
+      "schema_matches_canonical": true,
+      "schema_metadata": {
+        "canonical_schema_version": "2",
+        "converter": "dataset_overlap_audit/convert_nmrgym.py",
+        "rdkit_version": "2026.03.4",
+        "source_dataset": "NMRGym"
+      },
+      "source_values": {
+        "NMRGym": 27084
+      }
+    },
+    {
+      "both_modality_usable_count": 27054,
+      "bytes": 3906369,
+      "c_nmr_peaks": {
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+        "maximum_peaks_per_record": 147,
+        "null_record_count": 0,
+        "shift_max": 2176.72,
+        "shift_min": 0.0,
+        "total_peak_count": 603055
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+      "canonical_multiplicity_counts": {
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+      "duplicate_record_id_count": 0,
+      "duplicate_record_ids_checked": true,
+      "h_nmr_peaks": {
+        "empty_record_count": 0,
+        "maximum_peaks_per_record": 1810,
+        "null_record_count": 0,
+        "shift_max": 1620134.08,
+        "shift_min": -61.1185,
+        "total_peak_count": 465068
+      },
+      "path": "/mnt/filesystem-test/nmr/datasets/nmrgym/test.parquet",
+      "proton_integration": {
+        "null_count": 465068,
+        "zero_count": 0
+      },
+      "proton_j_values": {
+        "empty_count": 0,
+        "nonempty_count": 0,
+        "null_count": 465068
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+      "records_fully_validated": true,
+      "row_groups": 1,
+      "rows": 27054,
+      "schema_matches_canonical": true,
+      "schema_metadata": {
+        "canonical_schema_version": "2",
+        "converter": "dataset_overlap_audit/convert_nmrgym.py",
+        "rdkit_version": "2026.03.4",
+        "source_dataset": "NMRGym"
+      },
+      "source_values": {
+        "NMRGym": 27054
+      }
+    },
+    {
+      "both_modality_usable_count": 269999,
+      "bytes": 35311571,
+      "c_nmr_peaks": {
+        "empty_record_count": 0,
+        "maximum_peaks_per_record": 343,
+        "null_record_count": 0,
+        "shift_max": 7903365.0,
+        "shift_min": -124.29,
+        "total_peak_count": 5378636
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+      "canonical_multiplicity_counts": {
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+      "duplicate_record_id_count": 0,
+      "duplicate_record_ids_checked": true,
+      "h_nmr_peaks": {
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+        "maximum_peaks_per_record": 1810,
+        "null_record_count": 0,
+        "shift_max": 1620134.08,
+        "shift_min": -331.0,
+        "total_peak_count": 4350707
+      },
+      "path": "/mnt/filesystem-test/nmr/datasets/nmrgym/all.parquet",
+      "proton_integration": {
+        "null_count": 4350707,
+        "zero_count": 0
+      },
+      "proton_j_values": {
+        "empty_count": 0,
+        "nonempty_count": 0,
+        "null_count": 4350707
+      },
+      "records_fully_validated": true,
+      "row_groups": 6,
+      "rows": 269999,
+      "schema_matches_canonical": true,
+      "schema_metadata": {
+        "canonical_schema_version": "2",
+        "converter": "dataset_overlap_audit/convert_nmrgym.py",
+        "rdkit_version": "2026.03.4",
+        "source_dataset": "NMRGym"
+      },
+      "source_values": {
+        "NMRGym": 269999
+      }
+    }
+  ]
+}

nmrgym/processor_compatibility.json

@@ -0,0 +1,65 @@
+{
+  "dataset": "nmrgym",
+  "input": "/mnt/filesystem-test/nmr/datasets/nmrgym/all.parquet",
+  "mode": "canonical",
+  "models": {
+    "nmrpeak": {
+      "accepted_records": 0,
+      "issue_occurrence_counts": {
+        "invalid_integration": 4350707,
+        "missing_j_values": 4350707,
+        "missing_multiplicity": 4350707,
+        "missing_shift_range": 4350707
+      },
+      "record_issue_code_counts": {
+        "invalid_integration": 269999,
+        "missing_j_values": 269999,
+        "missing_multiplicity": 269999,
+        "missing_shift_range": 269999
+      },
+      "rejected_records": 269999
+    },
+    "nmrsolver": {
+      "accepted_records": 0,
+      "issue_occurrence_counts": {
+        "missing_proton_expansion": 4350707
+      },
+      "record_issue_code_counts": {
+        "missing_proton_expansion": 269999
+      },
+      "rejected_records": 269999
+    },
+    "nmrtrans": {
+      "accepted_records": 0,
+      "issue_occurrence_counts": {
+        "missing_integration": 4350707,
+        "missing_j_values": 4350707,
+        "missing_multiplicity": 4350707,
+        "missing_peak_width": 4350707,
+        "too_many_c_peaks": 294,
+        "too_many_h_peaks": 1167
+      },
+      "record_issue_code_counts": {
+        "missing_integration": 269999,
+        "missing_j_values": 269999,
+        "missing_multiplicity": 269999,
+        "missing_peak_width": 269999,
+        "too_many_c_peaks": 294,
+        "too_many_h_peaks": 1167
+      },
+      "rejected_records": 269999
+    },
+    "ultranmr": {
+      "accepted_records": 0,
+      "issue_occurrence_counts": {
+        "missing_proton_expansion": 4350707
+      },
+      "record_issue_code_counts": {
+        "missing_proton_expansion": 269999
+      },
+      "rejected_records": 269999
+    }
+  },
+  "rows": 269999,
+  "scope": "processor field validation; NMRPeak sequence length is checked later during collation"
+}

nmrgym/test.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:fcc0a688862f3fa53dc697ea246b939e2445f0e191a2cef9883661ec9824170e
+size 3906369

nmrgym/train.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:3370055c2104ea5adc7e8c1b0ddbf280ddbd757b46fab2445fa26042978ca61f
+size 27527488

nmrgym/val.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:66fe18e6f6289d09e0ef3bf699849abda1c43bad2b26fb9c2f31b321afdf6598
+size 3764453