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Restore stem multi-connectivity in fragment environment #84

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bengioe opened this issue May 12, 2023 · 0 comments
Open

Restore stem multi-connectivity in fragment environment #84

bengioe opened this issue May 12, 2023 · 0 comments
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bengioe commented May 12, 2023

In the original (Bengio et al. 2021) fragment environment, some fragments had stem atoms that could be used multiple times (e.g. carbon atoms with more than one open valence electron).

In the current implementation, stem atoms can only be attached to once.

@bengioe bengioe self-assigned this May 12, 2023
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