Copyright (c) 2022 Quantori.

DockingInterface is a Python wrapper for open-source molecular docking programs: Autodock Vina, Smina, QVina2, and rDock.

DockingInterface is usually installed as part of Quantori DockingFactory Bundle. Other projects that are also parts of the bundle are:

• DockingFactory
• Vina
• Smina
• QVina 2
• rDock

Python 3.6 or higher is required

CMake (cmake) 2.8.12 or higher is required.

boost 1.53 or higher is required.
For vina/qvina
(libboost-program-options-dev, libboost-system-dev, libboost-thread-dev, libboost-filesystem-dev)
For smina, in addition to the libraries specified for vina / qvina, you need:
(libboost-regex-dev, libboost-serialization-dev, libboost-timer-dev, libboost-iostreams-dev)

For smina, Openbabel libopenbabel-dev 2.4.1 or higher is required.

If installing system-wide boost and Openbabel is not an option, you can use a local installation (see BOOST_ROOT and OPENBABEL2_ROOT / OPENBABEL3_ROOT options below).

1. Clone vina, smina, and qvina repositories.
2. In each of them, do:

    mkdir lib && cd lib
    cmake ..
    make %target_name%
   

Where %target_name% is vinaDynamic, sminaDynamic, or qvinaDynamic respectively.

If you have a multiprocessor machine, you can use a parallel build:

make -j4 %target_name%

You can provide BOOST_ROOT to cmake to use a specific boost installation:

cmake .. -DBOOST_ROOT=/path/to/my/boost

In smina, similar option is provided for Openbabel 2 or 3:

cmake .. -DOPENBABEL2_ROOT=/path/to/my/openbabel2

cmake .. -DOPENBABEL3_ROOT=/path/to/my/openbabel3

You are allowed to combine BOOST_ROOT with OPENBABEL2_ROOT or OPENBABEL3_ROOT, but not the latter two.

python3 -m pip install DockingInterface/

By default the DockingInterface looking for the dynamic libraries in the C_Dynamic_Libs subfolder of the DockingInterface source code. So you should copy or create symlinks for qvina/lib/libqvinaDynamic.so, smina/lib/libsminaDynamic.so and qvina/lib/libqvinaDynamic.so into one of the following folders:

• DockingInterface/C_Dynamic_Libs/Linux/x86_64
• DockingInterface/C_Dynamic_Libs/Linux/arm64
• DockingInterface/C_Dynamic_Libs/macOS/x86_64
• DockingInterface/C_Dynamic_Libs/macOS/arm64
• DockingInterface/C_Dynamic_Libs/win

depending on your system architecture. But you can re-configure this behaviour using an environment variable

```
export DOCKING_LIBRARY_PATH=/usr/lib/DockingInterface:/usr/local/lib/DockingInterface
```

In the example above the libraries are expected in one of directory: /usr/lib/DockingInterface and /usr/local/lib/DockingInterface.

Use DockingInterface to run vina/smina/qvina inside Python script without spawning sub-process.

First you call constructor with no arguments:
docking = DockingInterface()

1. set_handler('<handler>') - == vina or smina or qvina
2. docking.set_ligand(./path/to/your/ligand.pdbqt) - takes a path to pdbqt file
3. docking.set_center(x, y, z) - takes double values x, y, z
4. docking.set_size(x, y, z) - takes double values x, y, z
5. docking.set_exhaustiveness(exhaustiveness) - takes int value. Default == 8;
6. docking.set_log_file(./path/to/your/log.txt) - use this setter if you need all output in txt file - takes a path to txt file
7. docking.set_receptor(./path/to/your/receptor.pdbqt) - takes a path to pdbqt file
8. docking.set_config(./path/to/your/config.txt)- takes a path to txt file. In config file must be center and size, may be exhaustiveness. You can use config or setter (center or size)
9. docking.set_output(./path/to/your/output.pdbqt) takes a path to pdbqt file
10. docking.set_autobox_ligand(./path/to/your/crystal_ligand.pdbqt) takes a path to pdbqt file
11. docking.set_scoring_function(scoring_function) takes scoring functions name. You can use:
    9.1 ad4_scoring
    9.2 default
    9.3 dkoes_fast
    9.4 dkoes_scoring
    9.5 dkoes_scoring_old
    9.6 vina
    9.7 vinardo

After the parameters are set up, call the docking method:

docking.docking()

When docking ends, use this function to get results as list of lists of numbers:

result = docking.get_result()
After getting the result (it is an object of class DockingResult), you can use getters:
result.get_number_of_models() - get the number of models
result.get_values_by_index(i) - for a given model index, get a list containing: model index, affinity, rms lower bound and upper bound.
result.get_model_by_index() - get text (PDBQT) representation of the model by index

from DockingInterface import *

if __name__ == "__main__":
    docking = DockingInterface()
    docking.set_handler('qvina')
    docking.set_log_file('logfile.txt')
    docking.set_ligand('ligand.pdbqt')
    docking.set_receptor('receptor.pdbqt')
    docking.set_center(17.3564, 1.5176, 12.9464)
    docking.set_size(25.0, 25.0, 25.0)
    docking.set_exhaustiveness(8)
    docking.docking()
    result = docking.get_result()
    for i in range(a.get_number_of_models()):
        print(result.get_values_by_index(i))
        print(result.get_model_by_index(i))

Quantori DockingInterface is released under Apache License, Version 2.0