Hello VirtualFlow Community!
So, I’ve gotten a lot of things to work and have gotten both tutorials to run, but, am now on the post-processing. By following the tutorial I’m able to get the complete ligand ranking within tutorial 2, however am not able to get all of the information from the vfvs_pp_prepare_dockingposes.sh executable. Specifically, I get this error as an example:
*** Preparing structure PV-001836333248_1_T5 *** 00000/PV-001836333248_1_T5_replica-1.pdbqt 9 molecules converted 9 files output. The first is PV-001836333248_1_T5.rank-1.pdb ============================== *** Open Babel Error in ParseParamFile Cannot open parameter file obenergy: could not setup force field. 9 molecules converted 9 files output. The first is PV-001836333248_1_T5.rank-1.sdf 9 molecules converted
I do get a dockingposes.plain directory with all 100 .pdb files and a dockingposes directory that at this path: docking_poses/qvina02_rigid_receptor1/dockingsposes/AABDAE/00000/Z2488677223_13_T1/replica-1
has a list of .pdb and .sdf, a docking.out.pdbqt, and a .energy file. The .energy file has no energies either. Within the pp/dockingposes/qvina02_rigid_receptor directory there are also two files made, compound.energies and compounds.energies.uniq.csv but neither of these files have any energies listed either.
Within my bashrc I have specified paths to openbabel bin and lib locations.
Also, I have used the vfvs_pp_all.sh to perform all post processing, and get the same results.
Anyone have any thoughts?