Some macrocycles don't have a bond between two atoms of type C, but often there's a C-A bond. For example: https://www.rcsb.org/ligand/5P8 This PR allows breaking bonds between atoms of type A, including A-A bonds, with the caveat that parameters of C will be used for A atoms of broken bonds.
diogomart
commented
2 months ago
Some macrocycles don't have a bond between two atoms of type C, but often there's a C-A bond. For example: https://www.rcsb.org/ligand/5P8 This PR allows breaking bonds between atoms of type A, including A-A bonds, with the caveat that parameters of C will be used for A atoms of broken bonds.