Rescoring #52
Description
What I'm trying to accomplish is to do a docking with qvina02 and then rescore those docking poses with ad4_scoring.
The options given in all.ctrl are:
...
docking_scenario_names=vina_rigid_7F6G:vina_rigid_7F6G
docking_scenario_programs=qvina02:ad4_scoring
docking_scenario_replicas=5:1
docking_scenario_batchsizes=1:1
docking_scenario_basefolder=../input-files
docking_scenario_inputfolders=vina_rigid_7F6G:vina_rigid_7F6G
...
But the ad4_scoring doesn't start since it is not included in vfvs_run.py DOCKING_PROGRAMS. So I tried adding
'ad4_scoring': {
'start': scoring_start_ad4,
'end': scoring_finish_ad4,
'ligands':"single"
}
to it, but that didn't work either.
Thanks,
Adam