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remove extra space; fix kexinhuang12345#168
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DeepPurpose/dataset.py

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Original file line numberDiff line numberDiff line change
@@ -259,7 +259,7 @@ def process_BindingDB(path = None, df = None, y = 'Kd', binary = False, \
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df_want = df_want[['BindingDB Reactant_set_id', 'Ligand InChI', 'Ligand SMILES',\
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'PubChem CID', 'UniProt (SwissProt) Primary ID of Target Chain',\
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'BindingDB Target Chain Sequence'] + idx_str]
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'BindingDB Target Chain Sequence'] + idx_str]
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for y in idx_str:
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df_want[y] = df_want[y].str.replace('>', '')
@@ -274,7 +274,7 @@ def process_BindingDB(path = None, df = None, y = 'Kd', binary = False, \
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'Ligand InChI':'InChI',
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'PubChem CID':'PubChem_ID',
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'UniProt (SwissProt) Primary ID of Target Chain':'UniProt_ID',
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'BindingDB Target Chain Sequence': 'Target Sequence'},
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'BindingDB Target Chain Sequence': 'Target Sequence'},
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inplace=True)
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# have at least uniprot or pubchem ID

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