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f5285f2
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Parent(s):
aed628b
Update code/add_3Dalignment.py
Browse files- code/add_3Dalignment.py +7 -14
code/add_3Dalignment.py
CHANGED
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@@ -228,23 +228,13 @@ def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chai
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response.raise_for_status() # Check for a successful response
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# Step 2: Parse the PDB file from memory
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atoms = [i for i in response.text.split('\n') if i.startswith('ATOM')]
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print('ATOMS')
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print(atoms)
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atoms = [i.split() for i in atoms]
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atoms = [i for i in atoms if (i[2] == 'CA' and i[4] == chain)]
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print('ATOMS 2')
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print(atoms)
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atomSequence = ''.join([threeToOne(i[3]) for i in atoms])
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print('atomSequence')
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print(atomSequence)
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coords = [[i[6] ,i[7] ,i[8]] for i in atoms]
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print('coords')
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print(coords)
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resnums_for_sasa = [i[5] for i in atoms]
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print(resnums_for_sasa)
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elif source == 'SWISSMODEL':
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atomSequence = ''
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coords = []
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@@ -278,7 +268,10 @@ 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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return alignments, coords, resnums_for_sasa
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elif mode==2:
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atomSequence = ''
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response.raise_for_status() # Check for a successful response
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# Step 2: Parse the PDB file from memory
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atoms = [i for i in response.text.split('\n') if i.startswith('ATOM')]
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atoms = [i.split() for i in atoms]
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atoms = [i for i in atoms if (i[2] == 'CA' and i[4] == chain)]
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atomSequence = ''.join([threeToOne(i[3]) for i in atoms])
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coords = [[i[6] ,i[7] ,i[8]] for i in atoms]
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resnums_for_sasa = [i[5] for i in atoms]
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elif source == 'SWISSMODEL':
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atomSequence = ''
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coords = []
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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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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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