agave233 / geomgcl Goto Github PK
View Code? Open in Web Editor NEWOfficial implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".
Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".
When I want to process the bace to the sdf format by using the convert_to_sdf.py
multiprocessing.pool.MaybeEncodingError: Error sending result: '<multiprocessing.pool.ExceptionWithTraceback object at 0x7f9dbb133a90>'. Reason: 'PicklingError("Can't pickle <class 'Boost.Python.ArgumentError'>: import of module 'Boost.Python' failed")'
我用esol跑程序的时候,报错位置如下
for mol in tqdm(mol_list):
data_mols.append(featurize_mol_sdf(mol))
mol_list 都是字符串,没有mol.GetConformer().GetPositions()属性,请问这是怎么回事?
Hi! Thank you for your amazing work. I was wondering about the status of the code. Any estimate on when are you going to publish the code?
我在dataset中查看build_graph函数
论文中写的是node2edge,edge2node,edge2edge
在代码中2D跟3D构建的都是node2node,edge2node,edge2edge
代码中没有论文中的node2edge,多了个node2node graph
是代码公布错误版本了吗?请问这是怎么回事?
hello ,could show me the paramters for convert_to_sdf.py in tox21 and sider, I am new and don't know how to run it.
我想写一个文件实现调用模型生成预测数据,但是写完发现数据完全没有微调输出的评价指标那麽好,数据接近于杂乱无章。半个月前我给您的邮箱发了一个我写的py文件但是您没有查看邮箱,希望您有时间能看一下提供一些帮助谢谢
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