Dear Author,
I hope this message finds you well. I was exploring the align_protein_ligand_score.py script in your repository (specifically line 116 referencing docked_mol), and noticed that the docked ligand conformation does not appear to be saved as docked_mol in the evaluation results under dual_scripts/evaluate.
Would you kindly advise how we might obtain the docked_mol object for alignment purposes? This would greatly help in utilizing the alignment functionality as intended.
Thank you for your time and for sharing this valuable work!
Dear Author,
I hope this message finds you well. I was exploring the
align_protein_ligand_score.pyscript in your repository (specifically line 116 referencingdocked_mol), and noticed that the docked ligand conformation does not appear to be saved asdocked_molin the evaluation results underdual_scripts/evaluate.Would you kindly advise how we might obtain the
docked_molobject for alignment purposes? This would greatly help in utilizing the alignment functionality as intended.Thank you for your time and for sharing this valuable work!