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import numpy as np
import pandas as pd
if __name__ == '__main__':
smiles = pd.read_csv("../dataset/external_smiles.csv")
ass = pd.read_csv("../dataset/external_aas.csv")
smiles_data = list(np.array(smiles['smiles']))
smiles_label = list(np.array(smiles['label'].tolist()))
smiles_label = [x.split() for x in smiles_label]
ass_data = list(np.array(ass['aas']))
cyp_type = list(np.array(ass['CYP_type']))
external_dataset = []
for smiles_idx in range(0, len(smiles_data)):
for ass_idx in range(0, len(ass_data)):
external_data = [smiles_data[smiles_idx], ass_data[ass_idx], cyp_type[ass_idx]]
external_dataset.append(external_data)
df = pd.DataFrame(external_dataset, columns=['smiles', 'aas', 'CYP_type'])
df.to_csv('../dataset/external_dataset.csv', index=False)
print(smiles['smiles'][0])
print(ass['CYP_type'][0]) |