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Runtime error

App Files Community
igashov commited on
Commit
a05c989
·
1 Parent(s): 05e91b8

vis

Browse files
Files changed (2) hide show
  1. app.py +9 -3
  2. output.py +51 -2
app.py CHANGED
@@ -85,7 +85,7 @@ def show_input(input_file):
85
  except Exception as e:
86
  return f'Could not read the molecule: {e}'
87
 
88
- html = output.HTML_TEMPLATE.format(molecule=molecule, fmt=extension)
89
  return output.IFRAME_TEMPLATE.format(html=html)
90
 
91
 
@@ -148,8 +148,14 @@ def generate(input_file):
148
  print('Converted to SDF')
149
  break
150
 
151
- generated_molecule = read_molecule_content(out_sdf)
152
- html = output.HTML_TEMPLATE.format(molecule=generated_molecule, fmt='sdf')
 
 
 
 
 
 
153
  return [
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  output.IFRAME_TEMPLATE.format(html=html),
155
  [inp_sdf, inp_xyz, out_sdf, out_xyz],
 
85
  except Exception as e:
86
  return f'Could not read the molecule: {e}'
87
 
88
+ html = output.INITIAL_RENDERING_TEMPLATE.format(molecule=molecule, fmt=extension)
89
  return output.IFRAME_TEMPLATE.format(html=html)
90
 
91
 
 
148
  print('Converted to SDF')
149
  break
150
 
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+ input_fragments_content = read_molecule_content(inp_sdf)
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+ generated_molecule_content = read_molecule_content(out_sdf)
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+ html = output.SAMPLES_RENDERING_TEMPLATE.format(
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+ fragments=input_fragments_content,
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+ fragments_fmt='sdf',
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+ molecule=generated_molecule_content,
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+ molecule_fmt='sdf',
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+ )
159
  return [
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  output.IFRAME_TEMPLATE.format(html=html),
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  [inp_sdf, inp_xyz, out_sdf, out_xyz],
output.py CHANGED
@@ -1,4 +1,4 @@
1
- HTML_TEMPLATE = """<!DOCTYPE html>
2
  <html>
3
  <head>
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  <meta http-equiv="content-type" content="text/html; charset=UTF-8" />
@@ -33,6 +33,55 @@ HTML_TEMPLATE = """<!DOCTYPE html>
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  """
34
 
35
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  INVALID_FORMAT_MSG = """
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  <!DOCTYPE html>
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  <html>
@@ -58,7 +107,7 @@ INVALID_FORMAT_MSG = """
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  </html>
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  """
60
 
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- HTML_TEMPLATE = """<!DOCTYPE html>
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  <html>
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  <head>
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  <meta http-equiv="content-type" content="text/html; charset=UTF-8" />
 
1
+ INITIAL_RENDERING_TEMPLATE = """<!DOCTYPE html>
2
  <html>
3
  <head>
4
  <meta http-equiv="content-type" content="text/html; charset=UTF-8" />
 
33
  """
34
 
35
 
36
+ SAMPLES_RENDERING_TEMPLATE = """<!DOCTYPE html>
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+ <html>
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+ <head>
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+ <meta http-equiv="content-type" content="text/html; charset=UTF-8" />
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+ <style>
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+ .mol-container {{
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+ width: 600px;
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+ height: 600px;
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+ position: relative;
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+ }}
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+ .mol-container select{{
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+ background-image:None;
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+ }}
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+ </style>
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+ <script src="https://3Dmol.csb.pitt.edu/build/3Dmol-min.js"></script>
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+ </head>
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+
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+ <body>
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+ <button id="fragments">Input Fragments</button>
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+ <button id="molecule">Output Molecule</button>
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+ <div id="container" class="mol-container"></div>
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+ <script>
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+ $(document).ready(function() {{
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+ let element = $("#container");
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+ let config = {{ backgroundColor: "white" }};
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+ let viewer = $3Dmol.createViewer( element, config );
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+ viewer.addModel(`{fragments}`, "{fragments_fmt}")
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+ viewer.getModel().setStyle({{ stick: {{ colorscheme:"greenCarbon" }} }})
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+ viewer.addModel(`{molecule}`, "{molecule_fmt}")
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+ viewer.getModel().setStyle({{ stick: {{ colorscheme:"greenCarbon" }} }})
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+ viewer.zoomTo();
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+ viewer.render();
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+ }});
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+ $("#fragments").click(function() {{
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+ viewer.getModel(0).show();
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+ viewer.getModel(1).hide();
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+ viewer.render();
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+ }});
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+ $("#molecule").click(function() {{
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+ viewer.getModel(1).show();
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+ viewer.getModel(0).hide();
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+ viewer.render();
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+ }});
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+ </script>
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+ </body>
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+ </html>
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+ """
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+
84
+
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  INVALID_FORMAT_MSG = """
86
  <!DOCTYPE html>
87
  <html>
 
107
  </html>
108
  """
109
 
110
+ INITIAL_RENDERING_TEMPLATE = """<!DOCTYPE html>
111
  <html>
112
  <head>
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  <meta http-equiv="content-type" content="text/html; charset=UTF-8" />