libokj commited on
Commit
78dbb6a
·
1 Parent(s): 6f11c42

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +5 -5
app.py CHANGED
@@ -195,9 +195,9 @@ def mol_to_pharm3d(mol, mode='html'):
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  params = AllChem.ETKDGv3()
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  params.randomSeed = 0xf00d # for reproducibility
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  AllChem.EmbedMolecule(mol, params)
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-
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  feats = FEAT_FACTORY.GetFeaturesForMol(mol)
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-
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  view = View3DmolCell(width=320, height=200)
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  for feat in feats:
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  pos = feat.GetPos()
@@ -207,12 +207,12 @@ def mol_to_pharm3d(mol, mode='html'):
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  'radius': 0.5,
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  'color': rgb_to_hex(color)
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  })
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-
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  mol_block = Chem.MolToMolBlock(mol)
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  view.addModel(mol_block, 'sdf')
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  view.setStyle({'stick': {}})
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  view.zoomTo()
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-
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  if mode == 'html':
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  return view.write_html()
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  # case 'png':
@@ -1303,7 +1303,7 @@ def create_html_report(df, file=None, task=None, opts=(), progress=gr.Progress(t
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  report_table = pn.widgets.Tabulator(
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  df_html, formatters=formatters,
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  frozen_columns=[
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- 'Index', 'Target ID', 'Compound ID', 'Compound Name', 'Compound'
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  ],
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  disabled=True, sizing_mode='stretch_both', pagination='local', page_size=30
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  )
 
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  params = AllChem.ETKDGv3()
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  params.randomSeed = 0xf00d # for reproducibility
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  AllChem.EmbedMolecule(mol, params)
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+
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  feats = FEAT_FACTORY.GetFeaturesForMol(mol)
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+
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  view = View3DmolCell(width=320, height=200)
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  for feat in feats:
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  pos = feat.GetPos()
 
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  'radius': 0.5,
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  'color': rgb_to_hex(color)
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  })
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+
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  mol_block = Chem.MolToMolBlock(mol)
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  view.addModel(mol_block, 'sdf')
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  view.setStyle({'stick': {}})
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  view.zoomTo()
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+
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  if mode == 'html':
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  return view.write_html()
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  # case 'png':
 
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  report_table = pn.widgets.Tabulator(
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  df_html, formatters=formatters,
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  frozen_columns=[
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+ 'Index', 'Target ID', 'Compound ID', 'Compound'
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  ],
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  disabled=True, sizing_mode='stretch_both', pagination='local', page_size=30
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  )