Index

A

active_learning_process() (almos.al.al method) al (class in almos.al) allocate_points_by_group_population() (almos.cluster.cluster method) almos module almos.al module

almos.al_utils module almos.cluster module almos.utils module assign_values() (in module almos.al_utils) auto_fill_knn() (almos.cluster.cluster method)

B

build_chemical_space_viewer() (almos.cluster.cluster method)

build_selected_candidates_preview() (in module almos.al_utils)

C

categorical_transform() (almos.cluster.cluster method) check_convergence() (almos.al_utils.EarlyStopping method) check_convergence_model() (almos.al_utils.EarlyStopping method) check_dependencies() (in module almos.utils) check_metric_convergence() (almos.al_utils.EarlyStopping method) check_missing_outputs() (in module almos.al_utils) check_score_convergence() (almos.al_utils.EarlyStopping method) check_score_no_improvement() (almos.al_utils.EarlyStopping method) checking_cluster() (almos.cluster.cluster method) choose_natural_selection_candidate() (almos.cluster.cluster method) classify_visualization_local_quality() (almos.cluster.cluster method) clean_up_cluster() (almos.cluster.cluster method) cluster (class in almos.cluster)

command_line_args() (in module almos.utils) compute_2d_map_coverage_metrics() (almos.cluster.cluster method) compute_convex_hull_area_2d() (almos.cluster.cluster method) compute_convex_hull_points_2d() (almos.cluster.cluster method) compute_embedding_fidelity() (almos.cluster.cluster method) compute_final_2d_coverage_metrics() (almos.cluster.cluster method) compute_mean_nearest_selected_distance() (almos.cluster.cluster method) compute_nearest_selected_distances() (almos.cluster.cluster method) compute_pca_2d_embedding() (almos.cluster.cluster method) compute_pca_2d_variance() (almos.cluster.cluster method) compute_pca_3d_embedding() (almos.cluster.cluster method) compute_umap_2d_embedding() (almos.cluster.cluster method) compute_umap_area_coverage() (almos.cluster.cluster method)

D

describe_metric_transition() (in module almos.al_utils)

E

EarlyStopping (class in almos.al_utils) estimate_auto_coverage_budget() (almos.cluster.cluster method) evaluate_existing_selection() (almos.cluster.cluster method)

export_chemical_space_csvs() (almos.cluster.cluster method) extract_points_from_csv() (in module almos.al_utils) extract_rmse_and_score_from_column() (in module almos.al_utils) extract_sd_from_column() (in module almos.al_utils)

F

finalize() (almos.utils.Logger method) finalize_process() (almos.al.al method) find_closest_value() (in module almos.al_utils) fix_cols_names() (almos.cluster.cluster method) format_cli_help() (in module almos.utils) format_fraction_percent() (almos.cluster.cluster method) format_lists() (in module almos.utils)

format_objective_label() (in module almos.al_utils) format_score_explanation() (in module almos.al_utils) format_score_interpretation() (in module almos.al_utils) format_score_regime_label() (in module almos.al_utils) format_strategy_label() (in module almos.al_utils) format_strategy_reason() (in module almos.al_utils) format_text_table() (in module almos.al_utils) format_visual_score() (almos.cluster.cluster method)

G

generate_plots() (almos.al.al method) generate_quartile_medians_df() (in module almos.al_utils) get_2d_map_grid_details() (almos.cluster.cluster method) get_auto_budget_candidates() (almos.cluster.cluster method)

get_metrics_from_batches() (in module almos.al_utils) get_quartile() (in module almos.al_utils) get_scores_from_robert_report() (in module almos.al_utils) get_size_counters() (in module almos.al_utils)

I

interpret_combined_2d_visualization_quality() (almos.cluster.cluster method)

interpret_final_2d_coverage() (almos.cluster.cluster method)

L

load_variables() (in module almos.utils)

log_final_selection_quality() (almos.cluster.cluster method) Logger (class in almos.utils)

M

module almos almos.al almos.al_utils almos.cluster almos.utils

molecule_svg_from_smiles() (almos.cluster.cluster method)

P

plot_metrics_subplots() (in module almos.al_utils) point_inside_polygon_2d() (almos.cluster.cluster method) prepare_auto_budget_umap_area_context() (almos.cluster.cluster method)

prepare_coverage_selection_input() (almos.cluster.cluster method) prepare_coverage_selection_space() (almos.cluster.cluster method) prepare_final_umap_map_context() (almos.cluster.cluster method) process_batch() (in module almos.al_utils)

R

rank_active_learning_candidates() (in module almos.al_utils) render_chemical_space_viewer_html() (almos.cluster.cluster method) resolve_active_learning_strategy() (in module almos.al_utils)

resolve_chemical_space_name_column() (almos.cluster.cluster method) run_aqme() (almos.cluster.cluster method) run_natural_clustering_analysis() (almos.cluster.cluster method) run_robert_process() (almos.al.al method)

S

save_auto_budget_plateau_plot() (almos.cluster.cluster method) save_cluster_outputs() (almos.cluster.cluster method) save_natural_clustering_report() (almos.cluster.cluster method) save_selection_2d_diagnostic_images() (almos.cluster.cluster method) save_single_2d_diagnostic_images() (almos.cluster.cluster method) select_coverage_representatives() (almos.cluster.cluster method)

select_embedding_fidelity_indices() (almos.cluster.cluster method) select_natural_cluster_representatives() (almos.cluster.cluster method) select_points_within_natural_group() (almos.cluster.cluster method) select_representative_points() (almos.cluster.cluster method) set_up_cluster() (almos.cluster.cluster method) show_summary() (almos.al_utils.EarlyStopping method)

W

write() (almos.utils.Logger method)

write_log_block() (in module almos.al_utils) write_log_header() (in module almos.al_utils)