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import pandas as pd |
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from vina_gpu import QuickVina2GPU, VINA |
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df_20k = pd.read_csv('lig_llm_prop.csv') |
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df_drug = pd.read_csv('20_targets/drugs_filtered/PPARA_HUMAN.csv') |
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combined_df = pd.concat([df_20k, df_drug], ignore_index=True) |
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vina = QuickVina2GPU(vina_path=VINA, target="PPARA_7bpz") |
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smiles_list = combined_df['SMILES'].tolist() |
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mols, affinities = vina.calculate_rewards(smiles_list) |
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with open('20_targets/docked/PPARA_docked.txt', 'w') as f: |
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for mol, affinity in zip(mols, affinities): |
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f.write(f"{mol}\t{affinity}\n") |
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combined_df['Affinity'] = affinities |
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combined_df.to_csv('20_targets/docked/PPARA_docked.csv', index=False) |
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