Rescoring

[misakadam97]

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

[akshat998]

Hi @misakadam97,

A pull request needs to be incorporated for the rescoring to work successfully. We are reviewing this at the moment & will let you know when it's complete.

Thank you for your patience :)

Regards
Akshat

[akshat998]

Hi @misakadam97 ,

We have just incorporated our pull request. Could you please give the re-scoring a shot now? :)

Regards
Akshat