chemicalchecker.tool.targetmate.evaluation.prediction.Prediction

class Prediction(directory_root, data, output_directory='./', depth=2, datasets=None, molrepo='chembl', compressed='', hpc=False, n_jobs_hpc=8, tmp_path=None, chunk_size=None, overwrite=False, wipe=True, log='INFO', use_cc=True, is_classic=False, keytype='InChiKey', cctype='sign3', signature_type=None, pchembl=None, fold=None, running=False, **kwargs)[source]

Bases: HPCUtils

Helper class to carry out external prediction.

Parameters:

  • directory_root (str) – where to search for models

  • depth (int) – number of directories to search into

  • data (list) – list of inchis to test

  • output_directory (str) – folder to output predictions

  • datasets (list/str) – dataset to search inchis

Methods

chunker

cpu_count

func_hpc

Execute the any method on the configured HPC.

get_models

incorporate_background

load_signatures

model_iterator

predict

predict_background

run

search_models

waiter

Wait for jobs to finish
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.

waiter(jobs, secs=3)

Wait for jobs to finish