# Autodock Vina model parameter setting
size_x = 40
size_y = 40
size_z = 40
num_modes = 8
exhaustiveness = 1
mgl_directory = /home/<user>/MGLTools-1.5.x

# Descriptors calculation setting
lismode = morgan_fp # option: "2d, 3d, lipinski, maccs_fp, morgan_fp, daylight_fp, ap_fp, tt_fp, avalon_fp, or pubchem_fp
geom = uff # other option for geometry optimization: mff4, uff
num_conformers = 20 #Conformation numbers when geometry optimization of molecules  
maxIters = 500 #  maximum amount of iteration when geometry optimization of molecules
input_column = smiles

# Training model parameter setting
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 = Adams
