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Update app.py
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app.py
CHANGED
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@@ -141,7 +141,7 @@ def calc_qed(smiles):
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qed = [Chem.QED.default(mol) for mol in mols]
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return qed,mols
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-
def gen_mask(smile_in: str) -> str:
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"""
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Generate Analogues of a hit for hit expansion using generative mask-filling.
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The molecule corresponding to the input smiles is masked in different,
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@@ -164,7 +164,7 @@ def gen_mask(smile_in: str) -> str:
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pic: An image of the molecules with QED values.
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"""
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which_statins = [smile_in]
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-
percent_to_use =
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try:
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main_smiles = []
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main_entropy = []
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qed = [Chem.QED.default(mol) for mol in mols]
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return qed,mols
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+
def gen_mask(smile_in: str, percent_mask: float) -> str:
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"""
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Generate Analogues of a hit for hit expansion using generative mask-filling.
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The molecule corresponding to the input smiles is masked in different,
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pic: An image of the molecules with QED values.
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"""
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which_statins = [smile_in]
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+
percent_to_use = percent_mask
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try:
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main_smiles = []
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main_entropy = []
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