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450412d
updated data
Browse files- app_utils/examples.py +1 -1
- app_utils/model_utils.py +2 -2
app_utils/examples.py
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@@ -1,6 +1,6 @@
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import pandas as pd
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data = pd.read_csv("
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data = data[['identifier', 'mzs', 'intensities', 'smiles', 'formula', 'precursor_mz', 'adduct']]
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EXAMPLES = data.set_index('identifier').to_dict('index')
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import pandas as pd
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data = pd.read_csv("data/sample/data.tsv", sep='\t')
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data = data[['identifier', 'mzs', 'intensities', 'smiles', 'formula', 'precursor_mz', 'adduct']]
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EXAMPLES = data.set_index('identifier').to_dict('index')
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app_utils/model_utils.py
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@@ -1,6 +1,6 @@
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import sys
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sys.path.insert(0, "/data/yzhouc01/MassSpecGym")
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sys.path.insert(0, "/data/yzhouc01/FILIP-MS")
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from rdkit import RDLogger
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from mvp.utils.data import get_spec_featurizer, get_mol_featurizer, get_ms_dataset
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import sys
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# sys.path.insert(0, "/data/yzhouc01/MassSpecGym")
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# sys.path.insert(0, "/data/yzhouc01/FILIP-MS")
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from rdkit import RDLogger
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from mvp.utils.data import get_spec_featurizer, get_mol_featurizer, get_ms_dataset
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