Download protocol/manifest_summary.json from dsadd4/UltraMS-MSnLib-Benchmark: direct link, hf CLI and curl.
- Browser
- Download file 4.55 kB
-
https://huggingface.co/datasets/dsadd4/UltraMS-MSnLib-Benchmark/resolve/main/protocol/manifest_summary.json
- Command line
-
hf download hf://datasets/dsadd4/UltraMS-MSnLib-Benchmark/protocol/manifest_summary.json
-
curl -L -o manifest_summary.json https://huggingface.co/datasets/dsadd4/UltraMS-MSnLib-Benchmark/resolve/main/protocol/manifest_summary.json
4.55 kB
| { | |
| "adduct_sets": { | |
| "neg": [ | |
| "[M-H]-" | |
| ], | |
| "pos": [ | |
| "[M+H]+" | |
| ] | |
| }, | |
| "compound_identity": "RDKit canonical isomeric SMILES", | |
| "csv": "<original data-preparation workspace>/datasets/MSnLib/MSnLib.csv", | |
| "csv_sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07", | |
| "h5": { | |
| "bytes": 110091598, | |
| "path": "train/output/comparison/fig3_simple_baselines_20260821/fig3h_manifest_strict_adduct_v4/msnlib_fig3h_spectra.h5", | |
| "sha256": "9296d42e060e7019604e16b20ba80ae13128e03b3e8ee912ee2efeb60bafdf59" | |
| }, | |
| "mode_labels": { | |
| "neg": "[M-H]-", | |
| "pos": "[M+H]+" | |
| }, | |
| "modes": { | |
| "neg": { | |
| "artifacts": { | |
| "adducts_neg.json": { | |
| "sha256": "6d2086ae948fe762ee80695f8f04505516b1259bd9c5ce3719ff47fa951622b5" | |
| }, | |
| "protocol_neg.npz": { | |
| "sha256": "7183fca678aa0f97dffdc6f4d4719ac993ca97592e0a468680893d0c0f3741db" | |
| }, | |
| "smiles_neg.json": { | |
| "sha256": "15a4ed45dd55ef27d05ad7a0a14ffcaa9a86e62f5f2120a18c358f748a98b989" | |
| } | |
| }, | |
| "invalid_rows": 4054, | |
| "query_seed": 119, | |
| "raw_adduct_rows": 144247, | |
| "singleton_compounds_retained": 202, | |
| "split_compound_counts": { | |
| "test": 3193, | |
| "train": 14907, | |
| "val": 3193 | |
| }, | |
| "split_seed": 43, | |
| "test": { | |
| "library_source_row_sha256": "99b8d480087a6e90a17cfa8d0653e785285fce1e60cfd3596b4d1cf6d5ca97a4", | |
| "n_library": 137000, | |
| "n_queries_with_library_positive": 3160, | |
| "n_query": 3193, | |
| "ordered_library_smiles_sha256": "00dd373d9e175b070c2bd39595ee9532fdbd94f02a344897e81480e4b7784bc2", | |
| "ordered_query_smiles_sha256": "db0aa2c39a1e5bc3c4463f97166c9d3e3ac150cba323f44bd29b636ccbd6553b", | |
| "query_source_row_sha256": "2c9e896b1a267295882f6658ad664d6aab1648c37c7d02dfe98248fab69c42c8" | |
| }, | |
| "train_spectra": 98401, | |
| "valid_compounds": 21293, | |
| "valid_preprocessed_rows_before_singleton_filter": 140193, | |
| "validation": { | |
| "library_scope": "train and validation compounds only; selected validation query excluded", | |
| "n_library": 116135, | |
| "n_query": 3193, | |
| "ordered_library_smiles_sha256": "3fb782c8fbad923500cc392c5a080ad0718969519b5f69ae63adde0563cd955a", | |
| "ordered_query_smiles_sha256": "3000c6a8bd24ae9dd082706d0ef3bcbd40939e1040f5ffe704a9923665f88412" | |
| }, | |
| "vocabulary": { | |
| "adducts": [ | |
| "[M-H]-" | |
| ], | |
| "n_adducts": 1, | |
| "n_smiles": 21293 | |
| } | |
| }, | |
| "pos": { | |
| "artifacts": { | |
| "adducts_pos.json": { | |
| "sha256": "cafcaae472d3dda2337afb48801e37d9f3a318f5bcfcc9ca013f61815066ccd0" | |
| }, | |
| "protocol_pos.npz": { | |
| "sha256": "51a4a10ee4752b3e9bacd08084ec50a802aa4d852c5d599295fd62d99155f537" | |
| }, | |
| "smiles_pos.json": { | |
| "sha256": "bd4514be073297afd51ad3700661d0a15b2a223b1ebffd449a6a1f4084be6b8f" | |
| } | |
| }, | |
| "invalid_rows": 2073, | |
| "query_seed": 119, | |
| "raw_adduct_rows": 303709, | |
| "singleton_compounds_retained": 39, | |
| "split_compound_counts": { | |
| "test": 6202, | |
| "train": 28944, | |
| "val": 6202 | |
| }, | |
| "split_seed": 42, | |
| "test": { | |
| "library_source_row_sha256": "044dc90f6ff8a69a847b9a289a9225a701a907be84d5a14d854e732c9423e0d0", | |
| "n_library": 295434, | |
| "n_queries_with_library_positive": 6201, | |
| "n_query": 6202, | |
| "ordered_library_smiles_sha256": "4d69c6f65f8c3ed84df54fc2aa6addd7b28fd1c28909386f4e4ced88d31aacce", | |
| "ordered_query_smiles_sha256": "356f355727380d1df02abbb0aaa3391b180a5c7b93b2103058ba54e8dfae51f0", | |
| "query_source_row_sha256": "6dd85e3f3ab28de89b5b3363314a7d84810cf7a53853e150e2160a712610bf9e" | |
| }, | |
| "train_spectra": 211745, | |
| "valid_compounds": 41348, | |
| "valid_preprocessed_rows_before_singleton_filter": 301636, | |
| "validation": { | |
| "library_scope": "train and validation compounds only; selected validation query excluded", | |
| "n_library": 250424, | |
| "n_query": 6202, | |
| "ordered_library_smiles_sha256": "fd4c3083f8930973ca7f1439284b5cec5dff35f4167f1d9da386ca26599b5500", | |
| "ordered_query_smiles_sha256": "39ead3a4ce7f7bed717167cea96f5c929abacae13787db8dd018eb775cd74339" | |
| }, | |
| "vocabulary": { | |
| "adducts": [ | |
| "[M+H]+" | |
| ], | |
| "n_adducts": 1, | |
| "n_smiles": 41348 | |
| } | |
| } | |
| }, | |
| "query_seed": 119, | |
| "runtime_seconds": 144.18453192710876, | |
| "split_seed": 42, | |
| "status": "complete" | |
| } | |