chemicalchecker.tool.targetmate.base.Model

class Model(is_classifier, **kwargs)

Bases: ModelSetup

Generic model class

Initialize TargetMate model.

Parameters:

is_classifier (bool) – Is the model a classifier or a regressor?

Methods

array_on_disk
check_array_from_disk
compress_models	Store model in compressed format for persistance
cpu_count
create_models_path
directory_tree
explain
find_base_mod	Select a pipeline, for example, using HyperOpt.
fit
func_hpc	Execute the any method on the configured HPC.
load	Load previously stored TargetMate instance.
load_base_mod	Load base model
load_base_model	Load a base model
load_data
metric_calc	Calculate metric.
model_iterator
predict
prepare_data
prepare_for_ml
read_data
repath_bases_by_fold	Redefine path of a TargetMate instance.
repath_predictions_by_fold	Redefine path of a TargetMate instance.
repath_predictions_by_fold_and_set
repath_predictions_by_set	Redefine path of a TargetMate instance.
reset_path_bases
reset_path_predictions	Reset predictions path
sampler
save	Save TargetMate instance
save_data
waiter	Wait for jobs to finish
wipe	Delete temporary data

compress_models()

Store model in compressed format for persistance

find_base_mod(X, y, smiles, destination_dir)

Select a pipeline, for example, using HyperOpt.

func_hpc(func_name, *args, **kwargs)

Execute the any method on the configured HPC.

Parameters:

• args (tuple) – the arguments for of the function method

• kwargs (dict) – arguments for the HPC method.

static load(models_path)

Load previously stored TargetMate instance.

load_base_mod()

Load base model

load_base_model(destination_dir, append_pipe=False)

Load a base model

metric_calc(y_true, y_pred, metric=None)

Calculate metric. Returns (value, weight) tuple.

repath_bases_by_fold(fold_number, is_tmp=True, reset=True, only_train=False)

Redefine path of a TargetMate instance. Used by the Validation class.

repath_predictions_by_fold(fold_number, is_tmp=True, reset=True)

Redefine path of a TargetMate instance. Used by the Validation class.

repath_predictions_by_set(is_train, is_tmp=True, reset=True)

Redefine path of a TargetMate instance. Used by the Validation class.

reset_path_predictions(is_tmp=True)

Reset predictions path

save()

Save TargetMate instance

waiter(jobs, secs=3)

Wait for jobs to finish

wipe()

Delete temporary data