AIMSim
- aimsim package
- Subpackages
- aimsim.chemical_datastructures package
- aimsim.ops package
- aimsim.tasks package
- Submodules
- aimsim.tasks.cluster_data module
- aimsim.tasks.compare_target_molecule module
- aimsim.tasks.extended_similarity_indices module
- aimsim.tasks.identify_outliers module
- aimsim.tasks.measure_search module
- aimsim.tasks.see_property_variation_with_similarity module
- aimsim.tasks.task module
- aimsim.tasks.task_manager module
- aimsim.tasks.visualize_dataset module
- Module contents
- aimsim.utils package
- Submodules
- aimsim.exceptions module
- Module contents
- Subpackages
- interfaces package
- setup module
- tests package
- Submodules
- tests.test_CompareTargetMolecule module
- tests.test_Descriptor module
TestDescriptorTestDescriptor.test_bad_descriptors_padelpy_descriptors()TestDescriptor.test_ccbmlib_descriptors()TestDescriptor.test_descriptor_arbitrary_list_init()TestDescriptor.test_descriptor_arbitrary_numpy_init()TestDescriptor.test_descriptor_empty_init()TestDescriptor.test_descriptor_make_fingerprint()TestDescriptor.test_exptl_descriptors()TestDescriptor.test_fingerprint_folding()TestDescriptor.test_minhash_fingerprint()TestDescriptor.test_mordred_descriptors()TestDescriptor.test_nonexistent_mordred_descriptors()TestDescriptor.test_padelpy_descriptors()TestDescriptor.test_topological_fprint_min_path_lesser_than_atoms()
- tests.test_LoadingErrorException module
- tests.test_MeasureSearch module
TestMeasureSearchTestMeasureSearch.smiles_seq_to_textfile()TestMeasureSearch.test_error_optim_algo()TestMeasureSearch.test_fixed_SimilarityMeasure()TestMeasureSearch.test_fixed_fprint()TestMeasureSearch.test_logfile_generation()TestMeasureSearch.test_max_optim_algo()TestMeasureSearch.test_min_optim_algo()TestMeasureSearch.test_msearch_completion()TestMeasureSearch.test_msearch_init()TestMeasureSearch.test_msearch_init_error()TestMeasureSearch.test_only_metric_fixed_fprint_search()TestMeasureSearch.test_only_metric_fixed_measure_search()TestMeasureSearch.test_only_metric_search()TestMeasureSearch.test_smilesTestMeasureSearch.test_verbose_output()
- tests.test_Molecule module
TestMoleculeTestMolecule.test_get_name()TestMolecule.test_get_property_value()TestMolecule.test_is_same()TestMolecule.test_match_fprint_error()TestMolecule.test_mol_mol_similarity_w_morgan_tanimoto()TestMolecule.test_mol_smiles_loadingerror()TestMolecule.test_mol_src_pdb_loadingerror()TestMolecule.test_mol_src_txt_loadingerror()TestMolecule.test_molecule_created_w_attributes()TestMolecule.test_molecule_created_with_no_attributes()TestMolecule.test_molecule_draw()TestMolecule.test_molecule_graph_similar_to_itself_morgan_dice()TestMolecule.test_molecule_graph_similar_to_itself_morgan_l0()TestMolecule.test_molecule_graph_similar_to_itself_morgan_tanimoto()TestMolecule.test_set_molecule_from_file()TestMolecule.test_set_molecule_from_smiles()
- tests.test_MoleculeSet module
TestMoleculeSetTestMoleculeSet.get_feature_set()TestMoleculeSet.smarts_seq_to_smiles_file()TestMoleculeSet.smiles_seq_to_pdb_dir()TestMoleculeSet.smiles_seq_to_smi_file()TestMoleculeSet.smiles_seq_to_smiles_file()TestMoleculeSet.smiles_seq_to_textfile()TestMoleculeSet.smiles_seq_to_xl_or_csv()TestMoleculeSet.test_clustering_fingerprints()TestMoleculeSet.test_get_most_dissimilar_pairs()TestMoleculeSet.test_get_most_similar_pairs()TestMoleculeSet.test_invalid_transform_error()TestMoleculeSet.test_isomap_transform()TestMoleculeSet.test_mds_transform()TestMoleculeSet.test_molecule_set_getters()TestMoleculeSet.test_molecule_set_sim_getters()TestMoleculeSet.test_pca_transform()TestMoleculeSet.test_set_molecule_database_fingerprint_from_csv()TestMoleculeSet.test_set_molecule_database_from_csv()TestMoleculeSet.test_set_molecule_database_from_excel()TestMoleculeSet.test_set_molecule_database_from_excel_without_smiles_name()TestMoleculeSet.test_set_molecule_database_from_pdb_dir()TestMoleculeSet.test_set_molecule_database_from_smarts_file()TestMoleculeSet.test_set_molecule_database_from_smi_file()TestMoleculeSet.test_set_molecule_database_from_smiles_file()TestMoleculeSet.test_set_molecule_database_from_textfile()TestMoleculeSet.test_set_molecule_database_w_descriptor_property_from_csv()TestMoleculeSet.test_set_molecule_database_w_descriptor_property_from_excel()TestMoleculeSet.test_set_molecule_database_w_fingerprint_similarity_from_csv()TestMoleculeSet.test_set_molecule_database_w_property_from_csv()TestMoleculeSet.test_set_molecule_database_w_property_from_excel()TestMoleculeSet.test_set_molecule_database_w_property_from_textfile()TestMoleculeSet.test_set_molecule_database_w_similarity_from_csv()TestMoleculeSet.test_smartsTestMoleculeSet.test_smilesTestMoleculeSet.test_spectral_embedding_transform()TestMoleculeSet.test_subsample_molecule_database_from_csv()TestMoleculeSet.test_subsample_molecule_database_from_excel()TestMoleculeSet.test_subsample_molecule_database_from_pdb_dir()TestMoleculeSet.test_subsample_molecule_database_from_textfile()TestMoleculeSet.test_tsne_transform()
- tests.test_SimilarityMeasure module
- tests.test_SimilarityMeasureValueErrors module
- tests.test_TaskManager module
- tests.test_ToolTip module
- tests.test_multithreading module
TestMultithreadingTestMultithreading.setUpClass()TestMultithreading.tearDownClass()TestMultithreading.test_multithreading_autoconfig()TestMultithreading.test_multithreading_consistency_10_threads()TestMultithreading.test_multithreading_consistency_2_threads()TestMultithreading.test_multithreading_consistency_3_threads()TestMultithreading.test_multithreading_consistency_4_threads()TestMultithreading.test_multithreading_consistency_5_threads()TestMultithreading.test_multithreading_consistency_6_threads()TestMultithreading.test_multithreading_consistency_7_threads()TestMultithreading.test_speedup_efficiency_cosine()TestMultithreading.test_speedup_efficiency_tanimoto()
- Module contents