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When scoring multiple protein / ligand files using autodock_vina_descriptor the protein structure used is not changed, but the ligand file is changed. This means that all ligands are scored against the first protein used for autodock_vina_descriptor.build().
Expected behaviour: ligand1 scored against protein1, ligand2 scored against protein2, ligand3 scored against protein3 Actual behaviour: ligand1 scored against protein1, ligand2 scored against protein1, ligand3 scored against protein1 Temporary fix: Reinstantiate autodocok_vina_descriptor each time.
The analogous oddt_vina_descriptor behaves as expected.
The text was updated successfully, but these errors were encountered:
When scoring multiple protein / ligand files using autodock_vina_descriptor the protein structure used is not changed, but the ligand file is changed. This means that all ligands are scored against the first protein used for autodock_vina_descriptor.build().
e.g.
Expected behaviour: ligand1 scored against protein1, ligand2 scored against protein2, ligand3 scored against protein3
Actual behaviour: ligand1 scored against protein1, ligand2 scored against protein1, ligand3 scored against protein1
Temporary fix: Reinstantiate autodocok_vina_descriptor each time.
The analogous oddt_vina_descriptor behaves as expected.
The text was updated successfully, but these errors were encountered: