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22626ae
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Parent(s):
514bca8
Update code/add_alignment.py
Browse files- code/add_alignment.py +0 -14
code/add_alignment.py
CHANGED
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@@ -42,10 +42,6 @@ def do_alignment(identifier, uniprotSequence, pdbSequence, alignment_path):
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alignment = (str(alignment).strip().split('\n'))
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alignment = [''.join(['.' if m == ' ' else m for m in x]) for x in alignment]
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alignment_list.append(alignment)
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print('alignments')
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print(alignments)
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print('ALIGNMENT LIST')
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print(alignment_list)
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return alignment_list
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@@ -113,12 +109,6 @@ def mutation_position_on_pdb(alignment_list, pos):
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else:
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pdb_alignStatus = 'not_aligned'
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mutationPositionOnPDB = 'nan'
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print()
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print('-----')
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print('ALIGNMENT STATUS')
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print(pdb_alignStatus, mutationPositionOnPDB, startGap, alignment_list[which_alignment_to_go - 1])
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print('-----')
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print()
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return (pdb_alignStatus, mutationPositionOnPDB, startGap, alignment_list[which_alignment_to_go - 1])
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@@ -332,9 +322,7 @@ def annotation_pos_on_pdb(annot_positions, startGap, alignment_to_use, identifie
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def final_stage(df, annotation_list, alignment_path):
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for i in df.index:
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print('i',i)
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identifier = df.at[i, 'uniprotID'] + '_' + df.at[i, 'pdbID'] + '_' + df.at[i, 'chain'] + '_'
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print('i',identifier)
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alignment_list = do_alignment(identifier, df.at[i, 'uniprotSequence'], df.at[i, 'pdbSequence'], alignment_path)
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df.at[i, 'pdb_alignStatus'] = mutation_position_on_pdb(alignment_list, df.at[i, 'pos'])[0]
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df.at[i, 'mutationPositionOnPDB'] = mutation_position_on_pdb(alignment_list, df.at[i, 'pos'])[1]
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@@ -353,8 +341,6 @@ def final_stage(df, annotation_list, alignment_path):
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str(df.at[i, 'domStart']) != '-1.0' or str(df.at[i, 'domEnd']) != '-1.0':
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df.at[i, 'domainStartonPDB'] = 'nan'
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df.at[i, 'domainEndonPDB'] = 'nan'
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print('Final Stage')
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print(df.to_string())
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return df
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def alignment(dataframe_to_align, annotation_list, alignment_path):
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alignment = (str(alignment).strip().split('\n'))
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alignment = [''.join(['.' if m == ' ' else m for m in x]) for x in alignment]
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alignment_list.append(alignment)
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return alignment_list
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else:
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pdb_alignStatus = 'not_aligned'
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mutationPositionOnPDB = 'nan'
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return (pdb_alignStatus, mutationPositionOnPDB, startGap, alignment_list[which_alignment_to_go - 1])
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def final_stage(df, annotation_list, alignment_path):
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for i in df.index:
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identifier = df.at[i, 'uniprotID'] + '_' + df.at[i, 'pdbID'] + '_' + df.at[i, 'chain'] + '_'
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alignment_list = do_alignment(identifier, df.at[i, 'uniprotSequence'], df.at[i, 'pdbSequence'], alignment_path)
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df.at[i, 'pdb_alignStatus'] = mutation_position_on_pdb(alignment_list, df.at[i, 'pos'])[0]
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df.at[i, 'mutationPositionOnPDB'] = mutation_position_on_pdb(alignment_list, df.at[i, 'pos'])[1]
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str(df.at[i, 'domStart']) != '-1.0' or str(df.at[i, 'domEnd']) != '-1.0':
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df.at[i, 'domainStartonPDB'] = 'nan'
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df.at[i, 'domainEndonPDB'] = 'nan'
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return df
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def alignment(dataframe_to_align, annotation_list, alignment_path):
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