Mgltools config
Implementation for the yaml class to write configuration for MGLTools.
MglToolsConfig(file_path, data_dict=None)
¶
Bases: YamlConfig
Class to handle YAML configuration files for MGLTools receptor preparation.
Initialize with the path to the YAML file.
| PARAMETER | DESCRIPTION |
|---|---|
file_path
|
Path to the YAML configuration file.
|
data_dict
|
Dictionary to create the YAML file if it doesn't exist.
|
declare_defaults()
¶
Declare default settings for mgltools config (grouped under mgltools).
to_cli(data=None, prefix='-')
¶
Convert the configuration to prepare_receptor4.py arguments.
| PARAMETER | DESCRIPTION |
|---|---|
data
|
Optional dictionary to convert. If None, uses the current config.
|
prefix
|
Prefix for command-line flags. Default is "-".
|
validate()
¶
Validate the current configuration against allowed values.