Error in Python API

[DariuszKamil]

Python API is a very useful tool of AutoDock Vina.
However, to the best of my knowledge, it does not support AD4 socring function.

According to the tutorial "Python scripting" (https://autodock-vina.readthedocs.io/en/latest/docking_python.html):

>>> v = Vina(sf_name='vina')
In the case you want to use another forcefield like AutoDock4 or Vinardo, just replace vina by ad4 or vinardo.

I successfully reproduced the action of the Python script using the data deposited on GitHub: https://github.com/ccsb-scripps/AutoDock-Vina/tree/develop/example/python_scripting , in which vina force field was used.
Then, according to the above cited information, I made one change in the first_example.py script - the substitution of 'vina' with 'ad4'.
Unfortunately, regardless of the receptor used, the error message with AD4 force field remians the same:

$ python3 first_example.py
ERROR: Only flexible residues allowed with the AD4 scoring function. No (rigid) receptor.

Is it a bug?

[diogomart]

It's because the grid maps for the ad4 scoring function must be computed externally by autogrid. Instead of calling set_receptor() and compute_vina_maps, you'd call load_maps("basename"), assuming autogrid wrote "basename.C.map", "basename.HD.map", and so on.

[DariuszKamil]

Thanks for that solution!

The method load_maps("basename") unfortunately was not mentioned in the tutorial "Python scripting". Therefore, I would like to kindly suggest adding this information to the tutorial so that other users could know about it.

The section "Python scripting" begins with the statement:

Let’s begin with a very simple example of an AutoDock Vina script. It loads affinity maps for the AutoDock forcefield with their filenames starting by 1iep, then load a PDBQT file containing a ligand called 1iep_ligand.pdbqt, score the current pose, minimize it, dock it and save the minimized pose to a PDBQT file called 1iep_ligand_minimized.pdbqt.

However, the code placed directly below this section uses the vina scoring function, not AutoDock:
v = Vina(sf_name='vina'). What was the reason for that?

I would like also to ask whether it is possible to generate PDBQT files (and possibly affinty maps with use of autogrid) from inside Python script? In other words, does a similar Python API exist to create them?