出现的错误信息:
AttributeError: Caught AttributeError in DataLoader worker process 0.
Original Traceback (most recent call last):
File "/home/mapengsen/anaconda3/envs//lib/python3.8/site-packages/torch/utils/data/_utils/worker.py", line 308, in _worker_loop
data = fetcher.fetch(index)
File "/home/mapengsen/anaconda3/envs//lib/python3.8/site-packages/torch/utils/data/_utils/fetch.py", line 54, in fetch
return self.collate_fn(data)
File "/mnt/d/Pycharm_workspace//duibi/rcg/pretrained_enc/grover/data/molgraph.py", line 411, in __call__
batch_mol_graph = mol2graph(smiles_batch, self.shared_dict, self.args)
File "/mnt/d/Pycharm_workspace//duibi/rcg/pretrained_enc/grover/data/molgraph.py", line 353, in mol2graph
mol_graph = MolGraph(smiles, args)
File "/mnt/d/Pycharm_workspace//duibi/rcg/pretrained_enc/grover/data/molgraph.py", line 121, in __init__
self.hydrogen_donor_match = sum(mol.GetSubstructMatches(self.hydrogen_donor), ())
AttributeError: 'NoneType' object has no attribute 'GetSubstructMatches'
在epoch运行过程中,突然出现了这种错误,感觉可能是rdkit版本的问题,此时将rdkit的版本改为了最新的版本
pip install rdkit==2024.3.3
暂时没有错误,等等看看再说