dp5.analysis.dp4.DP4

class dp5.analysis.dp4.DP4(output_folder, dp4_config)

Handles DP4 analysis

__init__(output_folder, dp4_config)

Initialise DP4 Analysis object.

Specify the save path, load relevant statistical models, set up DP4 calculators for each nucleus

Parameters:

• output_folder (Path) – path to the output folder

• dp4_config (dict) – must contain keys stats_model and param_file

Explanation:

dp4_config['stats_model'] specifies the model to use. dp4_config['param_file'] specifies the Gaussian parameters. Data will be saved in the output folder.

Methods

__init__(output_folder, dp4_config)	Initialise DP4 Analysis object.
dp4_carbon(calculated, experimental, labels)	Generates unscaled DP4 score for carbons in the molecule.
dp4_proton(calculated, experimental, labels)	Generates unscaled DP4 score for protons in the molecule.
read_parameters(file)	Read distribution parameters from the external file lines of the file: comment, carbon mean errors, carbon standard deviations, proton mean errors, proton standard deviations Arguments: - file(str or Path): filename