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Update smiles_cor.py
Browse files- smiles_cor.py +2 -2
smiles_cor.py
CHANGED
@@ -1230,7 +1230,7 @@ class smi_correct(object):
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self.SEED = 42
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random.seed(self.SEED)
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self.model_name = model_name
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self.folder_out = "
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self.trans_file_path = trans_file_path
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@@ -1242,7 +1242,7 @@ class smi_correct(object):
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self.threshold = 200
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self.data_source = f"PAPYRUS_{self.threshold}"
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os.environ["CUDA_VISIBLE_DEVICES"] = "0"
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self.initialize_source = '
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def standardization_pipeline(self, smile):
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desalter = MolStandardize.fragment.LargestFragmentChooser()
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self.SEED = 42
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random.seed(self.SEED)
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self.model_name = model_name
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self.folder_out = "data/"
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self.trans_file_path = trans_file_path
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self.threshold = 200
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self.data_source = f"PAPYRUS_{self.threshold}"
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os.environ["CUDA_VISIBLE_DEVICES"] = "0"
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self.initialize_source = 'data/papyrus_rnn_S.csv' # change this path
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def standardization_pipeline(self, smile):
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desalter = MolStandardize.fragment.LargestFragmentChooser()
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