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)¶