fatmacankara commited on
Commit
c975dff
·
1 Parent(s): 22626ae

Update code/add_3Dalignment.py

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Files changed (1) hide show
  1. code/add_3Dalignment.py +1 -11
code/add_3Dalignment.py CHANGED
@@ -215,18 +215,11 @@ def get_coords(annot, alignments, coords, resnums_for_sasa, mode):
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  def get_alignments_3D(identifier, model_num, pdbSequence, source, chain, pdbID, mode,file_format = 'gzip'):
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- print('I am here get alignments 3D')
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- print(type(mode))
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  pdbSequence = convert_non_standard_amino_acids(pdbSequence)
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- print('AFTER')
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- print((pdbSequence))
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  if mode == 1:
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- print('mode')
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  if source != 'MODBASE':
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- print('spırce')
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  # Step 1: Fetch the PDB file
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  pdb_url = f"https://files.rcsb.org/download/{pdbID}.pdb"
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- print('pdb_url')
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  response = requests.get(pdb_url)
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  response.raise_for_status() # Check for a successful response
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@@ -237,8 +230,7 @@ def get_alignments_3D(identifier, model_num, pdbSequence, source, chain, pdbID,
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  atomSequence = ''.join([three_to_one(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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- print('NEW')
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- print(atomSequence)
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  else:
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  pdb_url = f"https://files.rcsb.org/download/{pdbID}.pdb"
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@@ -281,8 +273,6 @@ def get_alignments_3D(identifier, model_num, pdbSequence, source, chain, pdbID,
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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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- print(' here is 3D alignments')
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- print(alignments)
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  alignments = (list(alignments))
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  #for alignment in alignments:
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  # f.write(str(alignment))
 
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  def get_alignments_3D(identifier, model_num, pdbSequence, source, chain, pdbID, mode,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 != 'MODBASE':
 
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  # Step 1: Fetch the PDB file
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  pdb_url = f"https://files.rcsb.org/download/{pdbID}.pdb"
 
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  response = requests.get(pdb_url)
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  response.raise_for_status() # Check for a successful response
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  atomSequence = ''.join([three_to_one(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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+
 
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  else:
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  pdb_url = f"https://files.rcsb.org/download/{pdbID}.pdb"
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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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  #for alignment in alignments:
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  # f.write(str(alignment))