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4b25e7e
1
Parent(s):
bb579bd
Update code/add_3Dalignment.py
Browse files- code/add_3Dalignment.py +2 -15
code/add_3Dalignment.py
CHANGED
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@@ -215,10 +215,8 @@ def get_coords(annot, alignments, coords, resnums_for_sasa, mode):
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def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chain, pdbID, mode, path_3D_alignment,file_format = 'gzip'):
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print('In Function')
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pdbSequence = convert_non_standard_amino_acids(pdbSequence)
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print(mode, source)
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if mode == 1:
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if source == 'PDB':
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# Step 1: Fetch the PDB file
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@@ -265,16 +263,8 @@ def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chai
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aligner.substitution_matrix = substitution_matrices.load("BLOSUM62")
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aligner.open_gap_score = -11
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aligner.extend_gap_score = -1
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st.write('I wanna sleep')
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st.write(pdbSequence)
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st.write(atomSequence)
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st.write(aligner.align(pdbSequence, atomSequence))
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alignments = aligner.align(pdbSequence, atomSequence)
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alignments = (list(alignments))
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print('IN FUNC')
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print(alignments)
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print(coords)
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print(resnums_for_sasa)
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return alignments, coords, resnums_for_sasa
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elif mode==2:
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atomSequence = ''
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@@ -310,8 +300,5 @@ def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chai
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aligner.extend_gap_score = -1
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alignments = aligner.align(pdbSequence, atomSequence)
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alignments = (list(alignments))
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# f.write(str(alignment))
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# f.write('\n')
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# f.write('\n')
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return alignments, coords, resnums_for_sasa
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def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chain, pdbID, mode, path_3D_alignment,file_format = 'gzip'):
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pdbSequence = convert_non_standard_amino_acids(pdbSequence)
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if mode == 1:
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if source == 'PDB':
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# Step 1: Fetch the PDB file
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aligner.substitution_matrix = substitution_matrices.load("BLOSUM62")
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aligner.open_gap_score = -11
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aligner.extend_gap_score = -1
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alignments = aligner.align(pdbSequence, atomSequence)
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alignments = (list(alignments))
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return alignments, coords, resnums_for_sasa
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elif mode==2:
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atomSequence = ''
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aligner.extend_gap_score = -1
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alignments = aligner.align(pdbSequence, atomSequence)
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alignments = (list(alignments))
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return alignments, coords, resnums_for_sasa
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