-
Notifications
You must be signed in to change notification settings - Fork 17
Description
When I tried the script to convert pdbqt to pdbs without any options it converted pdbqt.vina into individual pdb files. The following are the individual pdb files with binding free energies.
Gen_1_Cross_1507__1_pose_1.pdb:REMARK VINA RESULT: -9.3 0.000 0.000
Gen_1_Cross_1507__1_pose_2.pdb:REMARK VINA RESULT: -9.0 0.248 4.318
Gen_1_Cross_1507__1_pose_3.pdb:REMARK VINA RESULT: -9.0 1.590 4.438
Gen_1_Cross_1507__1_pose_4.pdb:REMARK VINA RESULT: -8.9 1.989 3.827
Gen_1_Cross_1507__1_pose_5.pdb:REMARK VINA RESULT: -8.9 2.470 4.979
Gen_1_Cross_1507__1_pose_6.pdb:REMARK VINA RESULT: -8.7 1.559 2.099
Gen_1_Cross_1507__1_pose_7.pdb:REMARK VINA RESULT: -7.9 2.240 3.984
Gen_1_Cross_1507__1_pose_8.pdb:REMARK VINA RESULT: -7.6 4.780 7.423
Gen_1_Cross_1507__1_pose_9.pdb:REMARK VINA RESULT: -7.6 5.113 7.608
But when I tried using a --min_docking_score -8.9 it gave me the following error.
Traceback (most recent call last):
File "/home/s3dasari@NEXUS.UWATERLOO.CA/autogrow4/accessory_scripts/convert_vina_docked_pdbqt_to_pdbs.py", line 339, in
ARGS_DICT = get_arguments_from_argparse(ARGS_DICT)
File "/home/s3dasari@NEXUS.UWATERLOO.CA/autogrow4/accessory_scripts/convert_vina_docked_pdbqt_to_pdbs.py", line 273, in get_arguments_from_argparse
raise Exception("min_docking_score must be a float or None")
Exception: min_docking_score must be a float or None