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GeMS / data /auxiliary

1 contributor

History: 22 commits

roman-bushuiev's picture

Upload metadata_beers.tsv

d67f742 verified 7 months ago

workshop_eubicms2026
Upload metadata_beers.tsv 7 months ago
MassSpecGym_DreaMS.hdf5

1.54 GB
xet

Upload MassSpecGym_DreaMS.hdf5 8 months ago
MassSpecGym_MurckoHist_split.hdf5

583 MB
xet

Rename data/MassSpecGym_MurckoHist_split.hdf5 to data/auxiliary/MassSpecGym_MurckoHist_split.hdf5 almost 2 years ago
MassSpecGym_no_test_DreaMS.hdf5

1.41 GB
xet

Rename data/auxiliary/MassSpecGym_DreaMS.hdf5 to data/auxiliary/MassSpecGym_no_test_DreaMS.hdf5 over 1 year ago
MoNA_A_Murcko_split_neighbours_[M+H]+_0.05Da.pkl
Detected Pickle imports (13)
- "pandas.core.indexes.base.Index",
- "pandas.core.indexes.base._new_Index",
- "numpy.core.numeric._frombuffer",
- "pandas.core.frame.DataFrame",
- "pandas.core.internals.managers.BlockManager",
- "numpy.dtype",
- "msml.utils.spectra.MSnSpectrum",
- "rdkit.Chem.rdchem.Mol",
- "builtins.slice",
- "pandas._libs.internals._unpickle_block",
- "numpy.ndarray",
- "pandas.core.indexes.range.RangeIndex",
- "numpy.core.multiarray._reconstruct"
How to fix it?
81.3 MB
xet

Upload MoNA_A_Murcko_split_neighbours_[M+H]+_0.05Da.pkl almost 2 years ago
Piper55-Leaf-r2_1uL_damiani2023.mzML

81.1 MB
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Upload 2 files 8 months ago
example_5_drugs_zhao2025.mgf

6.67 kB
Upload 2 files 8 months ago
example_piper_2k_spectra.mgf

3.5 MB
Upload example_piper_2k_spectra.mgf about 1 year ago
gnps_mris.tsv

26.8 MB
xet

Rename gnps_mris.tsv to data/auxiliary/gnps_mris.tsv about 2 years ago