yinuozhang commited on
Commit
7d307ba
1 Parent(s): 12d0eea

add unnatural aas and fix cyclic recog

Browse files
Files changed (1) hide show
  1. app.py +4 -2
app.py CHANGED
@@ -243,14 +243,16 @@ def analyze_single_smiles(smiles):
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  """Analyze a single SMILES string"""
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  try:
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  is_cyclic, peptide_cycles, aromatic_cycles = is_cyclic_peptide(smiles)
 
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  sequence = parse_peptide(smiles)
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  if is_cyclic and len(sequence) == 7:
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- sequence = 'This is some peptide sequence with modified side chains.'
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-
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  details = {
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  #'SMILES': smiles,
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  'Sequence': sequence,
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  'Is Cyclic': 'Yes' if is_cyclic else 'No',
 
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  #'Peptide Cycles': ', '.join(peptide_cycles) if peptide_cycles else 'None',
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  #'Aromatic Cycles': ', '.join(aromatic_cycles) if aromatic_cycles else 'None'
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  }
 
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  """Analyze a single SMILES string"""
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  try:
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  is_cyclic, peptide_cycles, aromatic_cycles = is_cyclic_peptide(smiles)
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+ sidenote = None
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  sequence = parse_peptide(smiles)
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  if is_cyclic and len(sequence) == 7:
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+ sidenote = 'This is some peptide sequence with modified side chains.'
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+
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  details = {
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  #'SMILES': smiles,
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  'Sequence': sequence,
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  'Is Cyclic': 'Yes' if is_cyclic else 'No',
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+ 'Sidenote': sidenote
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  #'Peptide Cycles': ', '.join(peptide_cycles) if peptide_cycles else 'None',
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  #'Aromatic Cycles': ', '.join(aromatic_cycles) if aromatic_cycles else 'None'
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  }