Sang-Yeon Hwang

There are some cases when repeated run with options --local_only and/or --minimize gives varying results. For example, when I repeatedly run the following command with the files I attached: smina.static -r 8B8H_OJQ_protein.pdb -l 8B8H_OJQ_ligand.sdf \ --local_only --minimize -o output.sdf the minimizedAffinity value of output.sdf results in one of: -10.98858 -10.48566 -9.52101 Using --seed doesn't give deterministic results either. I attached another pair of examples "8ACL_LQL" that shows the same...

There are some cases when repeated run with options --local_only and/or --minimize gives varying results. For example, when I repeatedly run the following commands with the files I attached: smina.static -r 8B8H_OJQ_protein.pdb -l 8B8H_OJQ_ligand.sdf \ --local_only --minimize -o output.sdf the minimizedAffinity value of output.sdf results in one of: -10.98858 -10.48566 -9.52101 Using --seed doesn't give deterministic results either. I attached another pair of examples "8ACL_LQL" that shows the same...