# simulation parameter setting
lismode = lipinski # option: 2d, 3d, lipinski, maccs_fp, morgan_fp, daylight_fp, tt_fp, avalon_fp, pubchem_fp
columns_to_remove = ligand_id, smiles, vina_score
activity = vina_score
act_plot = Score # X and y label di plot 
act_log = False # True or False
transformX = False # True or False
transformY = False # True or False
all_features = True # True or False
scalerX = StandardScaler # MinMaxScaler, StandardScaler, Normalizer, PowerTransformer, RobustScaler, PolynomialFeatures
scalerY = RobustScaler # MinMaxScaler, StandardScaler, Normalizer, PowerTransformer, RobustScaler, PolynomialFeatures
ephocs = 8
batch_size = 16
dense_units = 32, 32
optimizer = sgd
