i_vorobyev commited on
Commit
26ee080
·
1 Parent(s): c7fbdf1
Files changed (1) hide show
  1. app.py +7 -4
app.py CHANGED
@@ -14,7 +14,7 @@ def read_mol(molpath):
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  return mol
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- def molecule(input_pdb):
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  mol = read_mol(input_pdb)
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@@ -58,8 +58,11 @@ def molecule(input_pdb):
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  let viewer = $3Dmol.createViewer(element, config);
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  viewer.addModel(pdb, "pdb");
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  viewer.getModel(0).setStyle({}, {cartoon:{color:"spectrum"}});
 
 
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  viewer.addSurface($3Dmol.SurfaceType.VDW, {opacity: 0.4, color: "lightblue"});
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- viewer.addResLabels(proteinSequence);
 
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  viewer.zoomTo();
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  viewer.render();
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  viewer.zoom(0.8, 2000);
@@ -85,7 +88,6 @@ def molecule(input_pdb):
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  </div>
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  """
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-
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  def validate(seq):
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  alphabet = set('ACDEFGHIKLMNPQRSTVWY')
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  leftover = set(seq.upper()) - alphabet
@@ -95,6 +97,7 @@ def pred_seq(h_seq, l_seq):
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  h_seq = h_seq.upper().replace(' ', '')
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  l_seq = l_seq.upper().replace(' ', '')
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  print(h_seq)
 
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  h_is_valid = validate(h_seq)
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  l_is_valid = validate(l_seq)
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  if h_is_valid and l_is_valid:
@@ -115,7 +118,7 @@ def pred_seq(h_seq, l_seq):
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  do_renum=False
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  )
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- html = molecule(pred_pdb)
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  else:
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  html = "<p>ERROR! Not valid sequence</p>"
 
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  return mol
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+ def molecule(input_pdb, h_seq, l_seq):
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  mol = read_mol(input_pdb)
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  let viewer = $3Dmol.createViewer(element, config);
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  viewer.addModel(pdb, "pdb");
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  viewer.getModel(0).setStyle({}, {cartoon:{color:"spectrum"}});
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+ viewer.setStyle({chain: 'H'}, {color: 'red'});
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+ viewer.setStyle({chain: 'L'}, {color: 'blue'});
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  viewer.addSurface($3Dmol.SurfaceType.VDW, {opacity: 0.4, color: "lightblue"});
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+ viewer.addResLabels("""+h_seq+""", {chain: 'H'});
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+ viewer.addResLabels("""+l_seq+""", {chain: 'L'});
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  viewer.zoomTo();
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  viewer.render();
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  viewer.zoom(0.8, 2000);
 
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  </div>
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  """
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  def validate(seq):
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  alphabet = set('ACDEFGHIKLMNPQRSTVWY')
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  leftover = set(seq.upper()) - alphabet
 
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  h_seq = h_seq.upper().replace(' ', '')
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  l_seq = l_seq.upper().replace(' ', '')
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  print(h_seq)
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+ print(l_seq)
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  h_is_valid = validate(h_seq)
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  l_is_valid = validate(l_seq)
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  if h_is_valid and l_is_valid:
 
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  do_renum=False
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  )
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+ html = molecule(pred_pdb, h_seq, l_seq)
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  else:
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  html = "<p>ERROR! Not valid sequence</p>"