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                                            Shuangli Li

请问一下GeomGCL的代码中，数据处理相关的代码块在哪里呢，我运行到此处下不去了

你好预处理代码可以参考此处：https://github.com/agave233/GeomGCL/blob/master/preprocess.py

Error while processing the refined set

In fact, this assert-statement is used to ensure we have removed HOH in the mol2 file, which is not necessary for the data in your case. You can just delete...

ask for the generation of processed.pkl in the geomGCL

Hi, you can obtain the preprocess file here: https://github.com/agave233/GeomGCL/blob/master/preprocess.py

Testing SIGN on CSAR and new data

> Unfortunately I get the sense the authors aren't interested in having anyone actually use this tool. I've reached out here and directly to the corresponding scientist on the paper...