Ring class#

class AaronTools.ring.Ring(frag, name=None, end=None)#

Attributes:

  • name

  • atoms

  • end

__init__(frag, name=None, end=None)#

frag is either a file sub, a geometry, or an atom list

name is a name

end is a list of atoms that defines which part of the ring is not part of the fragment

classmethod from_string(name, end_length, end_atom=None, form='smiles')#

create ring fragment from string :param str name: identifier for ring :param int end_length: number of atoms in ring end :param end_atom: identifiers identifier for ring end :param str form: type of identifier (smiles, iupac)

classmethod list(include_ext=False)#

list rings in the ring library

copy()#

creates a new copy of the geometry

parameters: :param atoms list(Atom): atoms to copy defaults to all atoms :param name str: defaults to NAME_copy

find_end(path_length, start=[])#

finds a path around self that is path_length long and starts with start