S0udy commited on
Commit
0530117
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1 Parent(s): 1ad52d2

Update app.py

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Files changed (1) hide show
  1. app.py +6 -2
app.py CHANGED
@@ -405,7 +405,11 @@ with tab4:
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  with tab5:
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-
 
 
 
 
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  my_dict = {'SMILES': stan_smiles,
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  'Molecular Weight': Descriptors.MolWt(smol),
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  'Number of H Acceptors': Descriptors.NumHAcceptors(smol),
@@ -413,7 +417,7 @@ with tab5:
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  'Octanol/Water Partition Coefficient LogP': Descriptors.MolLogP(smol),
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  "Topological Polar Surface Area (TPSA)": Descriptors.TPSA(smol),
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  "Lipinski's Rule of 5": mc.rules.basic_rules.rule_of_five(datamol_mol),
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- "Pfizer Rule 3/75": mc.rules.basic_rules.rule_of_pfizer_3_75(datamol_mol)
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  }
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  with tab5:
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+ pfizer = mc.rules.basic_rules.rule_of_pfizer_3_75(datamol_mol)
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+ if pfizer == True :
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+ out = "Not Toxic"
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+ else:
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+ out = "Toxic"
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  my_dict = {'SMILES': stan_smiles,
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  'Molecular Weight': Descriptors.MolWt(smol),
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  'Number of H Acceptors': Descriptors.NumHAcceptors(smol),
 
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  'Octanol/Water Partition Coefficient LogP': Descriptors.MolLogP(smol),
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  "Topological Polar Surface Area (TPSA)": Descriptors.TPSA(smol),
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  "Lipinski's Rule of 5": mc.rules.basic_rules.rule_of_five(datamol_mol),
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+ "Pfizer Rule 3/75": out
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  }
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