chemicalchecker.util.pipeline.tasks.task_cc_fit.CCFit

class CCFit(cc_root, cctype, molset, **params)[source]

Initialize CC fit task.

Parameters:

cc_root (str) – The CC root path (Required)
cctype (str) – The CC type where the fit is applied (Required)
molset (str) – The signature molset (e.g. full or reference) on which the fit method will be called.
name (str) – The name of the task (default:cctype)
datasets (list) – The list of dataset codes to apply the fit (Optional, by default ‘essential’ which includes all essential CC datasets)
sign_args (dict) – A dictionary where key is dataset code and value is a list with all dataset specific parameters for initializing the signature. (Optional)
sign_kwargs (dict) – A dictionary where key is dataset code and value is a dictionary with all dataset specific key-worded parameters for initializing the signature. (Optional)
fit_args (dict) – A dictionary where key is dataset code and value is a list with all dataset specific parameters for calling the signature fit method. (Optional)
fit_kwargs (dict) – A dictionary where key is dataset code and value is a dictionary with all dataset specific key-worded calling the signature fit method. (Optional)
hpc_kwargs (dict) – A dictionary where key is dataset code and value is a dictionary with key-worded parameters for the HPC module. (Optional)
ref_datasets (list) – List of reference datasets for fitting sign3. (specific for sign3)

Methods

`clean`	Clean the step.
`custom_ready`
`execute`	Same as run but for Airflow.
`is_ready`	Check if the step is already done.
`mark_ready`	Mark the step as done.
`run`	Run the task.
`set_dirs`