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Update inference.py
Browse files- inference.py +0 -3
inference.py
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@@ -284,10 +284,7 @@ class Inference(object):
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"snn_chembl": [snn_chembl], "snn_drug": [snn_drug],
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"IntDiv": [int_div], "qed": [qed], "sa": [sa]})
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search_res = pd.concat([search_res, model_res], axis=0)
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os.remove("experiments/inference/{}/inference_drugs.txt".format(self.submodel))
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search_res.to_csv("experiments/inference/{}/inference_results.csv".format(self.submodel), index=False)
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generatedsmiles = pd.DataFrame({"SMILES": gen_smi})
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generatedsmiles.to_csv("experiments/inference/{}/inference_drugs.csv".format(self.submodel), index=False)
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return model_res
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"snn_chembl": [snn_chembl], "snn_drug": [snn_drug],
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"IntDiv": [int_div], "qed": [qed], "sa": [sa]})
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search_res = pd.concat([search_res, model_res], axis=0)
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generatedsmiles = pd.DataFrame({"SMILES": gen_smi})
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return model_res
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