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config.py
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config.py
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from molzip.transforms import DeepsmilesTransform, SelfiesTransform, AugmentTransform
from molzip.compressors import (
SmiZipCompressor,
LZMACompressor,
BrotliCompressor,
SnappyCompressor,
LZ4Compressor,
GzipCompressor,
)
def get_all_tests():
# return [
# # {
# # "dataset": "pdbbind",
# # "splitter": "scaffold",
# # "task": "regression",
# # "vector": True,
# # "bins": 256,
# # "k": 5,
# # "augment": 0,
# # "preprocess": False,
# # "sub_sample": 0.0,
# # "is_imbalanced": False,
# # "properties": ["ligand_smiles", "pocket_seq"],
# # "transforms": [AugmentTransform(1)],
# # "n": 1,
# # },
# ]
all_tests = []
# all_tests.append(
# {
# "dataset": "bace_classification",
# "splitter": "scaffold",
# "task": "classification",
# "k": 25,
# "augment": 0,
# "preprocess": False,
# "sub_sample": 0.0,
# "is_imbalanced": True,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "bace_classification",
# "splitter": "scaffold",
# "task": "classification_vec",
# "k": 25,
# "bins": 256,
# "vector": True,
# "is_imbalanced": True,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "bbbp",
# "splitter": "scaffold",
# "task": "classification",
# "k": 25,
# "augment": 0,
# "preprocess": False,
# "sub_sample": 0.0,
# "is_imbalanced": True,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "bbbp",
# "splitter": "scaffold",
# "task": "classification_vec",
# "k": 25,
# "bins": 256,
# "vector": True,
# "is_imbalanced": True,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "clintox",
# "splitter": "scaffold",
# "task": "classification",
# "task_name": "CT_TOX",
# "k": 25,
# "is_imbalanced": True,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "clintox",
# "splitter": "scaffold",
# "task": "classification_vec",
# "task_name": "CT_TOX",
# "k": 25,
# "bins": 256,
# "vector": True,
# "is_imbalanced": True,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "tox21",
# "splitter": "scaffold",
# "task": "classification",
# "task_name": "SR-p53",
# "k": 25,
# "is_imbalanced": False,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "tox21",
# "splitter": "scaffold",
# "task": "classification_vec",
# "task_name": "SR-p53",
# "k": 25,
# "bins": 256,
# "vector": True,
# "is_imbalanced": False,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "delaney",
# "splitter": "scaffold",
# "task": "regression",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "delaney",
# "splitter": "scaffold",
# "task": "regression_vec",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# "bins": 256,
# "vector": True,
# }
# )
# all_tests.append(
# {
# "dataset": "bace_regression",
# "splitter": "scaffold",
# "task": "regression",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "bace_regression",
# "splitter": "scaffold",
# "task": "regression_vec",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# "bins": 256,
# "vector": True,
# }
# )
all_tests.append(
{
"dataset": "lipo",
"splitter": "scaffold",
"task": "regression",
"k": 5,
"is_imbalanced": False,
"n": 1,
"compressor": GzipCompressor(),
}
)
# all_tests.append(
# {
# "dataset": "lipo",
# "splitter": "scaffold",
# "task": "regression_vec",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# "bins": 256,
# "vector": True,
# }
# )
# all_tests.append(
# {
# "dataset": "clearance",
# "splitter": "scaffold",
# "task": "regression",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "clearance",
# "splitter": "scaffold",
# "task": "regression_vec",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# "bins": 256,
# "vector": True,
# }
# )
# all_tests.append(
# {
# "dataset": "hiv",
# "splitter": "scaffold",
# "task": "regression",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# }
# )
# all_tests.append(
# {
# "dataset": "hiv",
# "splitter": "scaffold",
# "task": "regression_vec",
# "k": 5,
# "is_imbalanced": False,
# "n": 1,
# "bins": 256,
# "vector": True,
# }
# )
return all_tests