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vsomnath / graphretro

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
https://arxiv.org/abs/2006.07038
MIT License
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You really don't use sorted atoms right? (start, end) #1

Closed hhhhzzzzz closed 2 years ago

hhhhzzzzz commented 2 years ago

https://github.com/vsomnath/graphretro/blob/2a88730da980be59541780e790cdb0fbdc581828/seq_graph_retro/utils/parse.py#L127

hhhhzzzzz commented 2 years ago

Hi vsomnath, I'm very sorry to bother you. Could you tell me you really don't use the sorted atoms right? Thanks a lot!

Best, hhhhzzzzz

vsomnath commented 2 years ago

Yeah, the sorted atoms are not really used here, because a_start, a_end are already in sorted order from the get_bond_info function.

Sorry I wrote this code a long time ago, and realize that the sorted function actually is not needed in get_reaction_core