OCDocker.DB.DUDEz module¶
Sets of classes and functions that are used to process the DUDE-Z dataset.
Usage:
import OCDocker.DB.DUDEz as ocdudez
- OCDocker.DB.DUDEz.prepare(overwrite=False, spacing=0.33, sanitize=True)[source]¶
Prepares the DUDEz database.
- Parameters:
overwrite (bool, optional) – If True, all files will be generated, otherwise will try to optimize file generation, skipping files with output already generated, by default False.
spacing (float, optional) – The spacing between the grid points, by default 0.33.
sanitize (bool, optional) – If True, sanitizes the ligands, by default True.
- Raises:
None –
- Return type:
None
- OCDocker.DB.DUDEz.run_gnina(overwrite=False)[source]¶
Runs gnina in the whole database.
- Parameters:
overwrite (bool, optional) – If True, all files will be generated, otherwise will try to optimize file generation, skipping files with output already generated, by default False.
- Returns:
The exit code of the command (based on the Error.py code table).
- Return type:
int
- Raises:
None –
- OCDocker.DB.DUDEz.run_plants(overwrite=False)[source]¶
Runs PLANTS in the whole database.
- Parameters:
overwrite (bool, optional) – If True, all files will be generated, otherwise will try to optimize file generation, skipping files with output already generated, by default False.
- Returns:
The exit code of the command (based on the Error.py code table)
- Return type:
int
- Raises:
None –
- OCDocker.DB.DUDEz.run_smina(overwrite=False)[source]¶
Runs smina in the whole database.
- Parameters:
overwrite (bool, optional) – If True, all files will be generated, otherwise will try to optimize file generation, skipping files with output already generated, by default False.
- Returns:
The exit code of the command (based on the Error.py code table).
- Return type:
int
- Raises:
None –
- OCDocker.DB.DUDEz.run_vina(overwrite=False)[source]¶
Runs vina in the whole database.
- Parameters:
overwrite (bool, optional) – If True, all files will be generated, otherwise will try to optimize file generation, skipping files with output already generated, by default False.
- Returns:
The exit code of the command (based on the Error.py code table).
- Return type:
int
- Raises:
None –