# Configuration File for Data Preparation

# Getdata Type:
# Specify the Getdata Type that you will excecute
# options: step1 for searching target(s), step2 for searching molecule(s), or step3 for calculating descriptors of molecule(s).
getdata_type: step1

# Query List(step1, step2):
# Specify the queries for searching targets, example: erbb, hsp90
query_list: erbb, hsp90 

# CSV Files(step3):
# Specify the CSV files containing molecules data
csv_files: /home/ra022310/l00097/project/getdata/erbb/erbb.csv, /home/ra022310/l00097/project/getdata/hsp90/hsp90.csv

# Descriptors List(step3):
# Specify the descriptors to be calculated
# Options: 2D Descriptors, 3D Descriptors, Lipinski Descriptors, Morgan Fingerprints, MACCS Fingerprints, Daylight Fingerprints, Avalon Fingerprints, Torsion Fingerprints, PubChem Fingerprints
descriptors_list: Morgan Fingerprints

# Molecule Column(step3):
# Specify the column in the CSV file containing molecule data
molecule_column: canonical_smiles

# Optimization Method(step3):
# Specify the optimization method
# Options: 2D, 3D, UFF, MMFF, QM
optimization_method: MMFF

# Number of Conformers(step3):
# Specify the number of conformers to generate
num_conformers: 10

# Maximum Iterations(step3):
# Specify the maximum iterations for optimization
max_iterations: 1000
