how to dock a folder of pdbqt ligands into a pocket?
i have the receptor.pdbqt and the parameters already, but I don't know how to create index file for argument.
i created a ligand.txt file, containing the names of the ligands, but seems like it's not correct. it says: Error: could not open "./ligands.txt" for reading.
how to dock a folder of pdbqt ligands into a pocket? i have the receptor.pdbqt and the parameters already, but I don't know how to create index file for argument. i created a ligand.txt file, containing the names of the ligands, but seems like it's not correct. it says: Error: could not open "./ligands.txt" for reading.
my command is unidock --receptor ./inin/protein.pdbqt --ligand_index ./ligands.txt --center_x -18.507 --center_y -2.424 --center_z -44.173 --size_x 20 --size_y 20 --size_z 12 --exhaustiveness 128 --max_step 20 --num_modes 9 --scoring vina --refine_step 3 --seed 5 --cpu 16 --dir ./results