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2b6f3ac
1
Parent(s):
6bd86dc
Update code/alphafold_featureVector.py
Browse files
code/alphafold_featureVector.py
CHANGED
@@ -691,8 +691,8 @@ def alphafold(input_set, mode, impute):
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st.write('existing_free_sasa', existing_free_sasa)
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if ID not in existing_free_sasa:
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fullID = f'AF-{uniprotID}-F{mod}-model_v4.pdb.gz'
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-
run_freesasa(fullID
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-
st.write('
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#calculate_freesasa(uniprotID, mod, existing_free_sasa, alphafold_path, path_to_output_files)
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if (mutationPositionOnPDB != 'nan'):
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if (int(mutationPositionOnPDB) <= 1400):
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st.write('existing_free_sasa', existing_free_sasa)
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if ID not in existing_free_sasa:
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fullID = f'AF-{uniprotID}-F{mod}-model_v4.pdb.gz'
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+
run_freesasa(fullID,Path(path_to_output_files / f'freesasa_files/AF-{uniprotID}-F{mod}.txt'), include_hetatms=True,outdir=None, force_rerun=False)
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+
st.write('Calculated')
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#calculate_freesasa(uniprotID, mod, existing_free_sasa, alphafold_path, path_to_output_files)
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if (mutationPositionOnPDB != 'nan'):
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if (int(mutationPositionOnPDB) <= 1400):
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