prepare_moleculenet.py文件不能正常运行

[kanohola]

运行prepare_moleculenet.py后在tox21、hiv等文件夹下的train、val、test里均无训练文件生成，所有的正常的SMILES式被认为是非正常SMILES式

[xiangwenkai]

The issue is mainly due to a version problem with torch_geometric. In the prepare_moleculenet.py file, line 331, "self.data.keys" should be changed to "self.data.keys()". Here, self.data is in the torch_geometric data format, and the new versions of torch_geometric , such as 2.6.1, have changed the way this method is called. Anyway, please try the updated code. Thank you.