# Configuration File for Testing Deep Learning Models

# Model File Path:
# Specify the deep learning model file path to be tested
model: /path/to/model.keras

# Data Test:
# Specify the dataset for testing
datatest: /path/to/datatest.csv

# Descriptors:
# Specify the descriptors to be used for testing
# Options: 2D Descriptors, 3D Descriptors, Lipinski Descriptors, Morgan Fingerprints, MACCS Fingerprints, Daylight Fingerprints, Avalon Fingerprints, Torsion Fingerprints, PubChem Fingerprints
descriptors: Morgan Fingerprints

# Molecule Optimization Method:
# Specify the molecule optimization method
# Options: 2D, 3D, UFF, MFF, QM
method: 2D

# Conformer Numbers:
# Specify the conformer number in molecule optimization
conformer: 10

# Iteration:
# Specify the number of iterations in molecule optimization
iteration: 200

# Transform X:
# Specify whether to transform X or not (True or False)
transformX: True

# Scaler X:
# Specify the scaler for X. Options: MinMaxScaler, StandardScaler, Normalizer, PowerTransformer
scalerX: StandardScaler

# Logarithmic:
# Specify whether to use logarithmic scale for Y or not (True or False)
logarithmic: True

# Transform Y:
# Specify whether to transform Y or not (True or False)
transformY: True

# Scaler Y:
# Specify the scaler for Y. Options: MinMaxScaler, StandardScaler, Normalizer, PowerTransformer
scalerY: StandardScaler
