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molecule-one / megan

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
MIT License
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Your model can process the multi-edits? #6

Closed hhhhzzzzz closed 2 years ago

hhhhzzzzz commented 2 years ago

Hi, Could you tell me whether your method can process the multi-edits?

Thanks!

hhhhzzzzz commented 2 years ago

The multi-edits mean multi bonds deleting and adding leaving groups

mikolajsacha commented 2 years ago

Hi, If you mean our model proposing multiple edits at a time, then the answer is no - the model proposes edits sequentially, one at a time. If you mean our model proposing multiple edits of bonds sequentially, then yes - for example, the model can propose deleting some bond and then deleting some other bond. Similarly, the model can generate one new atom with a bond in a single step, so it can generate any leaving group, but it can take several steps.

Best, Mikołaj

hhhhzzzzz commented 2 years ago

OK, Thank you so much!