[docs]class ConfigurationEnum:
"""This "Enum" serves to store all the strings used in parsing all configurations. Note, that validity
checks are not performed, but referred to JSON Schema validations."""
# all that are general keywords
GENERAL_DISABLED = "disabled"
GENERAL_PARAMETERS = "parameters"
# all that has to do with the actual task
# ---------
TASK = "task"
TASK_OPTIMIZATION = "optimization"
TASK_BUILDING = "building"
# all that has to do with data IO
# ---------
DATA = "data"
DATA_INPUTCOLUMN = "input_column"
DATA_RESPONSECOLUMN = "response_column"
DATA_TRAINING = "training"
DATA_TEST = "test"
# all that has to do with descriptor calculation
# ---------
DESCRIPTORS = "descriptors"
# Avalon
DESCRIPTORS_AVALON = "Avalon"
DESCRIPTORS_AVALON_NBITS = "nBits"
# ECFP
DESCRIPTORS_ECFP = "ECFP"
DESCRIPTORS_ECFP_RADIUS = "radius"
DESCRIPTORS_ECFP_NBITS = "nBits"
# ECFP_counts
DESCRIPTORS_ECFPCOUNTS = "ECFP_counts"
DESCRIPTORS_ECFPCOUNTS_RADIUS = "radius"
DESCRIPTORS_ECFPCOUNTS_USEFEATURES = "useFeatures"
# PathFP
DESCRIPTORS_PATHFP = "PathFP"
DESCRIPTORS_PATHFP_MAXPATH = "maxPath"
DESCRIPTORS_PATHFP_FPSIZE = "fpSize"
# MACCS_keys
DESCRIPTORS_MACCSKEYS = "MACCS_keys"
# Physchem
DESCRIPTORS_UNSC_PHYSCHEM = "UnscaledPhyschemDescriptors"
DESCRIPTORS_PHYSCHEM = "PhyschemDescriptors"
DESCRIPTORS_PHYSCHEM_RDKITNAMES = "rdkit_names"
# AMORPROT
DESCRIPTORS_AMORPROT = "AmorProtDescriptors"
# MAPC
DESCRIPTORS_UNSC_MAPC = "UnscaledMAPC"
DESCRIPTORS_MAPC = "MAPC"
DESCRIPTORS_MAPC_MAXRADIUS = "maxRadius"
DESCRIPTORS_MAPC_NPERMUTATIONS = "nPermutations"
# Jazzy
DESCRIPTORS_UNSC_JAZZY = "UnscaledJazzyDescriptors"
DESCRIPTORS_JAZZY = "JazzyDescriptors"
DESCRIPTORS_JAZZY_JAZZYNAMES = "jazzy_names"
# Precomputed
DESCRIPTORS_PRECOMPUTED = "PrecomputedDescriptorFromFile"
DESCRIPTORS_PRECOMPUTED_FILE = "file"
DESCRIPTORS_PRECOMPUTED_INPUT_COLUMNN = "input_column"
DESCRIPTORS_PRECOMPUTED_RESPONSE_COLUMN = "response_column"
# ZScales
DESCRIPTORS_UNSC_ZSCALES = "UnscaledZScalesDescriptors"
DESCRIPTORS_ZSCALES = "ZScalesDescriptors"
# Smiles
DESCRIPTORS_SMILES = "SmilesFromFile"
DESCRIPTORS_SMILES_AND_SI = "SmilesAndSideInfoFromFile"
DESCRIPTORS_SMILES_AND_SI_FILE = "file"
DESCRIPTORS_SMILES_AND_SI_INPUT_COLUMN = "input_column"
DESCRIPTORS_SMILES_AND_SI_AUX_WEIGHT_PC = "aux_weight_pc"
# Scaled
DESCRIPTORS_SCALED = "ScaledDescriptor"
DESCRIPTORS_SCALED_DESCRIPTOR = "descriptor"
DESCRIPTORS_SCALED_DESCRIPTOR_PARAMETERS = "parameters"
# Composite
DESCRIPTORS_COMPOSITE = "CompositeDescriptor"
# all that has to do with general optimization parameters
# ---------
SETTINGS = "settings"
SETTINGS_MODE = "mode"
SETTINGS_MODE_REGRESSION = "regression"
SETTINGS_MODE_CLASSIFICATION = "classification"
SETTINGS_CROSS_VALIDATION = "cross_validation"
SETTINGS_DIRECTION = "direction"
SETTINGS_N_TRIALS = "n_trials"
SETTINGS_N_JOBS = "n_jobs"
SETTINGS_SHUFFLE = "shuffle"
# all that has to do with algorithms, general keywords
# ---------
ALGORITHMS = "algorithms"
ALGORITHMS_LOW = "low"
ALGORITHMS_HIGH = "high"
ALGORITHMS_Q = "q"
# different interfaces available
ALGORITHMS_INTERFACE_SKLEARN = "sklearn"
ALGORITHMS_INTERFACE_XGBOOST = "xgboost"
# algorithm: RandomForest specific
ALGORITHMS_RFREGRESSOR = "RandomForestRegressor"
ALGORITHMS_RFCLASSIFIER = "RandomForestClassifier"
ALGORITHMS_RF_MAX_FEATURES = "max_features"
ALGORITHMS_RF_MAX_DEPTH = "max_depth"
ALGORITHMS_RF_N_ESTIMATORS = "n_estimators"
# algorithm: SVR
ALGORITHMS_SVR = "SVR"
ALGORITHMS_SVR_C = "C"
ALGORITHMS_SVR_GAMMA = "gamma"
# algorithm: SVC
ALGORITHMS_SVC = "SVC"
ALGORITHMS_SVC_C = "C"
ALGORITHMS_SVC_GAMMA = "gamma"
# algorithm: Lasso
ALGORITHMS_LASSO = "Lasso"
ALGORITHMS_LASSO_ALPHA = "alpha"
# algorithm: KNeighbors
ALGORITHMS_KNEIGHBORSCLASSIFIER = "KNeighborsClassifier"
ALGORITHMS_KNEIGHBORSREGRESSOR = "KNeighborsRegressor"
ALGORITHMS_KNEIGHBORS_N_NEIGHBORS = "n_neighbors"
ALGORITHMS_KNEIGHBORS_METRIC = "metric"
ALGORITHMS_KNEIGHBORS_WEIGHTS = "weights"
# algorithm: Ridge
ALGORITHMS_RIDGE = "Ridge"
ALGORITHMS_RIDGE_ALPHA = "alpha"
# algorithm: PLSRegression
ALGORITHMS_PLSREGRESSION = "PLSRegression"
ALGORITHMS_PLSREGRESSION_N_COMPONENTS = "n_components"
# algorithm: LogisticRegression
ALGORITHMS_LOGISTICREGRESSION = "LogisticRegression"
ALGORITHMS_LOGISTICREGRESSION_SOLVER = "solver"
ALGORITHMS_LOGISTICREGRESSION_C = "C"
# algorithm: AdaBoostClassifier
ALGORITHMS_ADABOOSTCLASSIFIER = "AdaBoostClassifier"
ALGORITHMS_ADABOOSTCLASSIFIER_N_ESTIMATORS = "n_estimators"
ALGORITHMS_ADABOOSTCLASSIFIER_LEARNING_RATE = "learning_rate"
# algorithm: XGBregressor specific
ALGORITHMS_XGBREGRESSOR = "XGBregressor"
ALGORITHMS_XGBREGRESSOR_MAX_DEPTH = "max_depth"
ALGORITHMS_XGBREGRESSOR_N_ESTIMATORS = "n_estimators"
ALGORITHMS_XGBREGRESSOR_LEARNING_RATE = "learning_rate"
# algorithm: ProbabilisticRandomForest specific
ALGORITHMS_PRF = "PRFClassifier"
ALGORITHMS_PRF_MAX_FEATURES = "max_features"
ALGORITHMS_PRF_MAX_DEPTH = "max_depth"
ALGORITHMS_PRF_N_ESTIMATORS = "n_estimators"
ALGORITHMS_PRF_MINPYSUMLEAF = "min_py_sum_leaf"
ALGORITHMS_PRF_USE_PY_GINI = "use_py_gini"
ALGORITHMS_PRF_USE_PY_LEAFS = "use_py_leafs"
# algorithm: ChemProp specific
ALGORITHMS_CHEMPROP = "BaseChemProp"
ALGORITHMS_CHEMPROP_REGRESSOR = "ChemPropRegressor"
ALGORITHMS_CHEMPROP_HYPEROPT_REGRESSOR = "ChemPropHyperoptRegressor"
ALGORITHMS_CHEMPROP_CLASSIFIER = "ChemPropClassifier"
ALGORITHMS_CHEMPROP_HYPEROPT_CLASSIFIER = "ChemPropHyperoptClassifier"
ALGORITHMS_CHEMPROP_ACTIVATION = "activation"
ALGORITHMS_CHEMPROP_AGGREGATION = "aggregation"
ALGORITHMS_CHEMPROP_AGGREGATION_NORM = "aggregation_norm"
ALGORITHMS_CHEMPROP_BATCH_SIZE = "batch_size"
ALGORITHMS_CHEMPROP_DEPTH = "depth"
ALGORITHMS_CHEMPROP_DROPOUT = "dropout"
ALGORITHMS_CHEMPROP_EPOCHS = "epochs"
ALGORITHMS_CHEMPROP_ENSEMBLE_SIZE = "ensemble_size"
ALGORITHMS_CHEMPROP_FEATURES_GENERATOR = "features_generator"
ALGORITHMS_CHEMPROP_FFN_HIDDEN_SIZE = "ffn_hidden_size"
ALGORITHMS_CHEMPROP_FFN_NUM_LAYERS = "ffn_num_layers"
ALGORITHMS_CHEMPROP_FRZN = "frzn"
ALGORITHMS_CHEMPROP_FINAL_LR_RATIO_EXP = "final_lr_ratio_exp"
ALGORITHMS_CHEMPROP_HIDDEN_SIZE = "hidden_size"
ALGORITHMS_CHEMPROP_NUM_ITERS = "num_iters"
ALGORITHMS_CHEMPROP_INIT_LR_RATIO_EXP = "init_lr_ratio_exp"
ALGORITHMS_CHEMPROP_MAX_LR_EXP = "max_lr_exp"
ALGORITHMS_CHEMPROP_PRETRAINED_MODEL = "pretrained_model"
ALGORITHMS_CHEMPROP_SEARCH_PARAMETER_LEVEL = "search_parameter_level"
ALGORITHMS_CHEMPROP_STARTUP_RANDOM_ITERS = "startup_random_iters"
ALGORITHMS_CHEMPROP_WARMUP_EPOCHS_RATIO = "warmup_epochs_ratio"
# algorithm: CalibratedClassifierCV specific
ALGORITHMS_CALIBRATEDCLASSIFIERCV = "CalibratedClassifierCVWithVA"
ALGORITHMS_CALIBRATEDCLASSIFIERCV_ENSEMBLE = "ensemble"
ALGORITHMS_CALIBRATEDCLASSIFIERCV_ESTIMATOR = "estimator"
ALGORITHMS_CALIBRATEDCLASSIFIERCV_METHOD = "method"
ALGORITHMS_CALIBRATEDCLASSIFIERCV_N_FOLDS = "n_folds"
ALGORITHMS_CALIBRATEDCLASSIFIERCV_PARAMS = "calibrated_params"
# algorithm: Mapie specific
ALGORITHMS_MAPIE = "Mapie"
ALGORITHMS_MAPIE_ALPHA = "mapie_alpha"
# try to find the internal value and return
def __getattr__(self, name):
if name in self:
return name
raise AttributeError
# prohibit any attempt to set any values
def __setattr__(self, key, value):
raise ValueError("No changes allowed.")