Update main.cpp . CLASSIFY LIGANDS WITH 160-300 ATOMS IN MaxGroup #150
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Added else if to classify ligands wwith number of atoms between 160 and 300. Actual version missed the ligands that should be added to maxGroup.
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I have another question: Will increasing the number of atoms in ligands (> 160 atoms for unidock) have any negative effects on accuracy? For instance, might the grid size or the number of cells in the grid need to be limited? Or does this depend on the scoring function we use, such as AD4 or Vina/Vinardo (there are no electrostatic calculations)? Maybe it was the reason why you locked unidock for ligands up to 160 atoms. It will be useful to have feedback from your side. Thank you in advance. |
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Added else if to classify ligands wwith number of atoms between 160 and 300. Actual version missed the ligands that should be added to maxGroup.