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