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zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules
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Cycle is not detected for changing product #15

Closed juditzador closed 4 years ago

juditzador commented 4 years ago

When a product is changed to something else, and that new product is cyclic (or has changed cycle), the cycle attribute is inherited from the original product and so KinBot does some unnecessary dihedral scans or other strange things.

adewyer commented 4 years ago

Does it appear that this is solved by the new characterization and delete cycle_attribute lines in the code?

adewyer commented 4 years ago

According to pull request this issue is closed