torch_geometric.datasets.MoleculeNet
- class MoleculeNet(root: str, name: str, transform: Optional[Callable] = None, pre_transform: Optional[Callable] = None, pre_filter: Optional[Callable] = None, force_reload: bool = False, from_smiles: Optional[Callable] = None)[source]
Bases:
InMemoryDataset来自“MoleculeNet: 分子机器学习的基准”论文的MoleculeNet基准集合，包含来自物理化学、生物物理学和生理学的数据集。所有数据集都带有由Open Graph Benchmark引入的额外节点和边特征。
- Parameters:
root (str) – Root directory where the dataset should be saved.
name (str) – 数据集的名称 (
"ESOL","FreeSolv","Lipo","PCBA","MUV","HIV","BACE","BBBP","Tox21","ToxCast","SIDER","ClinTox").transform (callable, optional) – A function/transform that takes in an
torch_geometric.data.Dataobject and returns a transformed version. The data object will be transformed before every access. (default:None)pre_transform (callable, optional) – A function/transform that takes in an
torch_geometric.data.Dataobject and returns a transformed version. The data object will be transformed before being saved to disk. (default:None)pre_filter (callable, optional) – A function that takes in an
torch_geometric.data.Dataobject and returns a boolean value, indicating whether the data object should be included in the final dataset. (default:None)force_reload (bool, optional) – Whether to re-process the dataset. (default:
False)from_smiles (callable, optional) – A custom function that takes a SMILES string and outputs a
Dataobject. If not set, defaults tofrom_smiles(). (default:None)
统计:
名称
#图表
#节点
#edges
#特性
#classes
ESOL
1,128
~13.3
~27.4
9
1
自由溶剂
642
~8.7
~16.8
9
1
亲脂性
4,200
~27.0
~59.0
9
1
PCBA
437,929
~26.0
~56.2
9
128
MUV
93,087
~24.2
~52.6
9
17
艾滋病
41,127
~25.5
~54.9
9
1
BACE
1513
~34.1
~73.7
9
1
BBBP
2,050
~23.9
~51.6
9
1
Tox21
7,831
~18.6
~38.6
9
12
ToxCast
8,597
~18.7
~38.4
9
617
SIDER
1,427
~33.6
~70.7
9
27
临床毒性
1,484
~26.1
~55.5
9
2