DATASET_PICKLES_DIR = r'dataset_pickles'

QM7_SDF_PATH = r'qm7/gdb7.sdf'
QM7_CSV_PATH = r'qm7/gdb7.sdf.csv'
QM7_PICKLE_PATH = r'qm7/gdb7.pickle'

QM8_SDF_PATH = r'qm8/qm8.sdf'
QM8_CSV_PATH = r'qm8/qm8.sdf.csv'
QM8_PICKLE_PATH = r'qm8/qm8.pickle'

QM9_SDF_PATH = r'qm9/gdb9.sdf'
QM9_CSV_PATH = r'qm9/gdb9.sdf.csv'
QM9_PICKLE_PATH = r'qm9/qm9.pickle'

RDKIT_FOLDER_DIR = r'D:\geom_data\rdkit_folder'
GEOM_QM9_RDKIT_SUMMARY_PATH = f'{RDKIT_FOLDER_DIR}/summary_qm9.json'
GEOM_DRUGS_RDKIT_SUMMARY_PATH = f'{RDKIT_FOLDER_DIR}/summary_drugs.json'
GEOM_QM9_RDKIT_PICKLE_DIR = f'{RDKIT_FOLDER_DIR}/qm9'
GEOM_DRUGS_RDKIT_PICKLE_DIR = f'{RDKIT_FOLDER_DIR}/drug'

GEOM_QM9_PICKLE_PATH = 'data/geom_qm9/geom_qm9.pickle'
GEOM_QM9_SMALL_PICKLE_PATH = 'data/geom_qm9/geom_qm9-small.pickle'
GEOM_DRUGS_PICKLE_PATH = 'data/geom_drugs/geom_drugs.pickle'
GEOM_DRUGS_SMALL_PICKLE_PATH = 'data/geom_drugs/geom_drugs-small.pickle'
