add cycle_break attribute to molsetup Bond #254
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@rwxayheee do you like |
rwxayheee
approved these changes
Jan 13, 2025
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Hi @diogomart, The names and concepts make sense to me. Looks good to me, I approve the PR. Thank you!
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This is to support a more general macrocyle bond breaking scheme in future autodock, which does not depend on atom types such as CG0/G0. Adds option
untyped_macrocycletoMoleculePreparationto skip assigning the CG/G types, and to allow any rotatable bond to be broken for macrocycle sampling, instead of allowing only bonds between atoms of type C.