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Update app.py
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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),
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@@ -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":
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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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