find_rotatable_bonds
#
- biotite.structure.find_rotatable_bonds(bonds)[source]#
Find all rotatable bonds in a given
BondList
.The following conditions must be true for a bond to be counted as rotatable:
The bond must be a single bond (
BondType.SINGLE
)The connected atoms must not be within the same cycle/ring
Both connected atoms must not be terminal, e.g. not a C-H bond, as rotation about such bonds would not change any coordinates
- Parameters:
- bondsBondList
The bonds to find the rotatable bonds in.
- Returns:
- rotatable_bondsBondList
The subset of the input bonds that contains only rotatable bonds.
Examples
>>> molecule = residue("TYR") >>> for i, j, _ in find_rotatable_bonds(molecule.bonds).as_array(): ... print(molecule.atom_name[i], molecule.atom_name[j]) N CA CA C CA CB C OXT CB CG CZ OH