autodataming
autodataming
http://andrewliu.in/ 是这个
最新链接是什么？
if xxx.txt.proc file is not correspond to the xxx.txt file, the xxx.txt.proc shou be generated again.
file 2.rxns ```2.rxns [O:1]=[C:2]([OH:3])[c:4]1[c:5]([Br:6])[cH:7][cH:8][cH:9][c:10]1[NH:11][C:12](=[O:13])[CH3:14]>>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Br:6])[cH:7][cH:8][cH:9][c:10]1[NH2:11] ``` run the command, ``` python find_reaction_center_eval.py --test-path 2.rxns -np 1 ``` it report error: ``` dgl._ffi.base.DGLError: Expect number of features to match number of nodes...
1. DGLGraphs file "test.bin" 2. rxn file "xxx.txt" 3. rxn process file "xxx.txt.proc" it will be better if the base name of DGLGraph file is consistent with the rxn file....
add debug mode! In the debug mode, it will report what rxn raise the error. run the command ``` python find_reaction_center_eval.py --test-path sin_map_clean.rxns -np 1 ``` ``` Evaluation on the...
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