The current version requires:
For each complex you want to predict, you need a directory containing the ligand and protein file. For example:
DSDP_dataset
└───name1
│ name1_protein.pdbqt
│ name1_ligand.pdbqt
└───name2
│ name2_protein.pdbqt
│ name2_ligand.pdbqt
...
which could be not convenient for HTVS. For example, I have 1 protein and 10000 ligands, thus I should create 10000 folders and each folder has the same protein (or symlink?).
A convenient interface that allows docking a list of one target with many ligands (or 1 ligand with many targets, for reverse docking) is better, in my opinion.
The current version requires:
which could be not convenient for HTVS. For example, I have 1 protein and 10000 ligands, thus I should create 10000 folders and each folder has the same protein (or symlink?).
A convenient interface that allows docking a list of one target with many ligands (or 1 ligand with many targets, for reverse docking) is better, in my opinion.