misc package¶
Submodules¶
misc.load_model module¶
- misc.load_model.get_model_structure_info(model_json, logger)¶
- misc.load_model.loaded_model(model_weight, logger, conf)¶
misc.manage_qsub_parallel module¶
- misc.manage_qsub_parallel.check_values(valid_conf_list)¶
- misc.manage_qsub_parallel.get_jobID(submitted_jobID_list)¶
- misc.manage_qsub_parallel.run_qsub_parallel(valid_mol_list, reward_calculator, valid_conf_list)¶
misc.preprocessing module¶
- misc.preprocessing.read_smiles_dataset(filepath)¶
- misc.preprocessing.smi_tokenizer(smi)¶
This function is based on https://github.com/pschwllr/MolecularTransformer#pre-processing Modified by Shoichi Ishida
- misc.preprocessing.tokenize_smiles(smiles_list)¶
misc.qsub_parallel_job module¶
- misc.qsub_parallel_job.calc()¶
misc.scaler module¶
- misc.scaler.max_gauss(x, a=1, mu=8, sigma=2)¶
- misc.scaler.min_gauss(x, a=1, mu=2, sigma=2)¶
- misc.scaler.minmax(x, min, max)¶
misc.utils module¶
- misc.utils.back_propagation(node, reward)¶
- misc.utils.calc_execution_time(f)¶
- misc.utils.chem_kn_simulation(model, state, val, added_nodes, smiles_max_len)¶
- misc.utils.evaluate_node(new_compound, generated_dict, reward_calculator, conf, logger, gids)¶
- misc.utils.expanded_node(model, state, val, logger, threshold=0.995)¶
- misc.utils.has_passed_through_filters(smiles, conf, logger)¶
- misc.utils.make_input_smiles(generate_smiles)¶
- misc.utils.neutralize_atoms(mol)¶
- misc.utils.node_to_add(all_nodes, val, logger)¶
- misc.utils.predict_smiles(all_posible, val)¶