Protonation config

Implementation for the yaml class to write configuration for PDB2QR.

ProtonationConfig(file_path, data_dict=None)

Bases: YamlConfig

Class to handle YAML configuration files for protonation contigs.

Initialize with the path to the YAML file. Args: file_path (str): Path to the YAML configuration file. data_dict (dict| None) : Dictionary to create the YAML file if it doesn't exist.

declare_defaults()

Declare default settings for protonation config (grouped under pdb2pqr).

validate()

Validate the current configuration against allowed values.