We need to define how the ligands will be selected for the public benchmark set.
Currently the schrodinger inputs contain a mixture of different conformers & protonation states, should we use the ligands as defined by Schrodinger or should individuals select whichever ligands they deem to be most appropriate.
We need to define how the ligands will be selected for the public benchmark set.
Currently the schrodinger inputs contain a mixture of different conformers & protonation states, should we use the ligands as defined by Schrodinger or should individuals select whichever ligands they deem to be most appropriate.