| 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]) |
