schrodinger.active_learning.fake_nodes module

schrodinger.active_learning.fake_nodes.al_validate_args(args)

Validate command-line arguments. This is for testing general active learning module only.

Parameters

args (argparse.Namespace) – argument namespace with command line options

Returns

(validation outcome, error message)

Return type

(bool, str)

schrodinger.active_learning.fake_nodes.al_parse_input_file(args)

Parse the input file. Some inter-keyword dependencies and validation are handled here. This is for testing general active learning module only.

Parameters

args (argparse.Namespace) – argument namespace (modified in place!)

schrodinger.active_learning.fake_nodes.al_get_parser()

Creates argument parser for active learning job. This is for testing general active learning module only.

Returns

configured argument parser

Return type

argparse.ArgumentParser

schrodinger.active_learning.fake_nodes.al_parse_args(argv=None)

Parses and validates command-line arguments. This is for testing general active learning module only.

Parameters

argv (list(str)) – argument list

Returns

argument namespace with command line options

Return type

argparse.Namespace

class schrodinger.active_learning.fake_nodes.DummyCalculateScoreNode(args, iter_num, job_name, job_dir)

Bases: schrodinger.active_learning.al_node.ScoreProviderNode

Dummy Class for obtaining the scores for active learrning.

__init__(args, iter_num, job_name, job_dir)

Initialize node for obtaining the score of each ligand (SMILES).

runNode(smi_file_name, active_learning_job)

class schrodinger.active_learning.fake_nodes.DummyRescoreNode(args, iter_num, job_name, job_dir)

Bases: schrodinger.active_learning.al_node.ActiveLearningNode

Dummy rescore node for devtest

__init__(args, iter_num, job_name, job_dir)

Initialize node for active learning workflow.

Parameters

• iter_num (int) – current active learning iteration number.

• job_name (str) – active learning job name.

• job_dir (str) – directory of where the jobs in the node will run.

runNode(ligands_csv, active_learning_job, **kwargs)

class schrodinger.active_learning.fake_nodes.DummyPilotScoreNode(args, iter_num, job_name, job_dir)

Bases: schrodinger.active_learning.al_node.ActiveLearningNode

Dummy pilot score node for devtest

__init__(args, iter_num, job_name, job_dir)

Initialize node for active learning workflow.

Parameters

• iter_num (int) – current active learning iteration number.

• job_name (str) – active learning job name.

• job_dir (str) – directory of where the jobs in the node will run.

runNode(csv_list, active_learning_job, **kwargs)