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Traceback (most recent call last):
File "find_reaction_center_eval.py", line 83, in <module>
main(args)
File "find_reaction_center_eval.py", line 29, in main
load=args['load'])
File "/home/zgong/nfs/program/anaconda2/envs/py36dgllifesci/lib/python3.6/site-packages/dgllife/data/uspto.py", line 395, in __init__
self.load_reaction_data(path_to_reaction_file, num_processes)
File "/home/zgong/nfs/program/anaconda2/envs/py36dgllifesci/lib/python3.6/site-packages/dgllife/data/uspto.py", line 452, in load_reaction_data
mol, reaction, graph_edits = load_one_reaction(li)
File "/home/zgong/nfs/program/anaconda2/envs/py36dgllifesci/lib/python3.6/site-packages/dgllife/data/uspto.py", line 331, in load_one_reaction
atom_map_order[atom.GetIntProp('molAtomMapNumber') - 1] = j
IndexError: list assignment index out of range
I forgot to hidden the explicit hydrogen atoms. The mapped rxn is
run the command
it reports error
aftre cannoical rxn, the problem will be solved!
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