【异常错误】ValueError: rdkit.Chem.rdchem.BondType.DATIVE is not in list

标签：__ rdchem py dataset File rdkit line BondType data

在处理MoleculeNet_datasets的HIV数据集的时候出现了下面的错误：

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Traceback (most recent call last):
File "data/MoleculeNet_datasets/splitters.py", line 283, in <module> dataset = MoleculeDataset(f'{data_path}', dataset=f'{dataset}')
File "/home/pma/hy-tmp/CalMolMetrics/data/MoleculeNet_datasets/loader.py", line 310, in __init__ super(MoleculeDataset, self).__init__(root, transform, pre_transform,
File "/home/pma/.conda/envs/mocov3/lib/python3.8/site-packages/torch_geometric/data/in_memory_dataset.py", line 81, in __init__ super().__init__(root, transform, pre_transform, pre_filter, log,
File "/home/pma/.conda/envs/mocov3/lib/python3.8/site-packages/torch_geometric/data/dataset.py", line 115, in __init__ self._process()
File "/home/pma/.conda/envs/mocov3/lib/python3.8/site-packages/torch_geometric/data/dataset.py", line 260, in _process self.process()
File "/home/pma/hy-tmp/CalMolMetrics/data/MoleculeNet_datasets/loader.py", line 495, in process data = mol_to_graph_data_obj_simple(rdkit_mol)
File "/home/pma/hy-tmp/CalMolMetrics/data/MoleculeNet_datasets/loader.py", line 80, in mol_to_graph_data_obj_simple edge_feature = [allowable_features['possible_bonds'].index( ValueError: rdkit.Chem.rdchem.BondType.DATIVE is not in list

一直不知道错误在哪里

解决办法：

rdkit版本太高，安装低版本的rdkit

pip install rdkit==2022.3.3

标签：__,rdchem,py,dataset,File,rdkit,line,BondType,data
From： https://blog.csdn.net/weixin_43135178/article/details/139900654