()
| 566 | |
| 567 | |
| 568 | def process_smiles2graph(): |
| 569 | # r |
| 570 | # smiles = pd.read_csv('./data/Drugs/DPIALL_smiles.csv') |
| 571 | smilesgraph_dict = dict() |
| 572 | for mol in molecules: |
| 573 | drugbank_id = mol.GetProp('DATABASE_ID') |
| 574 | smiles = mol.GetProp('SMILES') |
| 575 | try: |
| 576 | smilesgraph_dict[split_it(drugbank_id)] = smile_to_graph(smiles) |
| 577 | except AttributeError: |
| 578 | pass |
| 579 | # np.save('./data/Drugs/drug_feature_graph.npy', drug_dict) |
| 580 | return smilesgraph_dict |
| 581 | |
| 582 | #----------------For TGSynergy------------------------------- |
| 583 | def process_smiles2graph_TGSynergy(): |
no test coverage detected