Docking config

Implementation for the yaml class to write configuration for GNINA.

GninaConfig(file_path, data_dict=None)

Bases: YamlConfig

Class to handle YAML configuration files for GNINA.

__VECTOR_PARAMS = {'center': ('center_x', 'center_y', 'center_z'), 'size': ('size_x', 'size_y', 'size_z')}

declare_defaults()

Default GNINA config grouped by CLI sections (annotated).

validate()