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GeMS / data /auxiliary

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History: 4 commits

roman-bushuiev's picture

Upload MoNA_A_Murcko_split_neighbours_[M+H]+_0.05Da.pkl

0603a81 verified 4 months ago

MassSpecGym_DreaMS.hdf5

1.41 GB
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Upload MassSpecGym_DreaMS.hdf5 5 months ago
MassSpecGym_MurckoHist_split.hdf5

583 MB
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Rename data/MassSpecGym_MurckoHist_split.hdf5 to data/auxiliary/MassSpecGym_MurckoHist_split.hdf5 5 months 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
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Upload MoNA_A_Murcko_split_neighbours_[M+H]+_0.05Da.pkl 4 months ago
gnps_mris.tsv

26.8 MB
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Rename gnps_mris.tsv to data/auxiliary/gnps_mris.tsv 6 months ago