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81b44c0
1
Parent(s):
18c2f56
Update code/pdb_featureVector.py
Browse files
code/pdb_featureVector.py
CHANGED
@@ -1329,7 +1329,6 @@ def pdb(input_set, mode, impute):
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existing_free_sasa = [str(i) for i in existing_free_sasa]
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existing_free_sasa = [i.split('/')[-1].split('.')[0] for i in existing_free_sasa]
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print('Calculation RSA for PDB Structure Files...\n')
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-
st.write('first')
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st.write(existing_free_sasa)
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pdb_only = data[data.source == 'PDB']
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@@ -1364,11 +1363,13 @@ def pdb(input_set, mode, impute):
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outdir=None, force_rerun=False, file_type='pdb'))
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# This annotation list is different than the prev one, keep it.
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annotation_list += ['domainStartonPDB', 'domainEndonPDB']
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folder_path = path_to_output_files / 'freesasa_files'
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-
st.write('folder_path', folder_path)
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aligner = Align.PairwiseAligner()
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print('Proceeding to 3D distance calculation...\n')
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data.domainEndonPDB = data.domainEndonPDB.astype(str)
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existing_free_sasa = [str(i) for i in existing_free_sasa]
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existing_free_sasa = [i.split('/')[-1].split('.')[0] for i in existing_free_sasa]
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print('Calculation RSA for PDB Structure Files...\n')
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st.write(existing_free_sasa)
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pdb_only = data[data.source == 'PDB']
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outdir=None, force_rerun=False, file_type='pdb'))
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# This annotation list is different than the prev one, keep it.
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+
existing_free_sasa = list(Path(path_to_output_files / 'freesasa_files').glob("*"))
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existing_free_sasa = [str(i) for i in existing_free_sasa]
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existing_free_sasa = [i.split('/')[-1].split('.')[0] for i in existing_free_sasa]
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st.write(existing_free_sasa)
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annotation_list += ['domainStartonPDB', 'domainEndonPDB']
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folder_path = path_to_output_files / 'freesasa_files'
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aligner = Align.PairwiseAligner()
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print('Proceeding to 3D distance calculation...\n')
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data.domainEndonPDB = data.domainEndonPDB.astype(str)
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