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Bond Descriptor Atom

bigsmiles.data_structures.bigsmiles.BondDescriptorAtom(id_, bond_descriptor, parent=None, **kwargs)

this class represents a bonding descriptor and has the ability to bond it should be thought of as an atom with only on bonding site that can be any bond (single, double triple)

PARAMETER DESCRIPTION
id_

id of bonding descriptor atom (id is limited to bonding descriptor atoms). Range: [1, inf]

TYPE: int

bond_descriptor

bonding descriptor that this atom represents

TYPE: BondDescriptor

parent

the owner of the bonding descriptor atom

TYPE: BigSMILES | Branch | StochasticFragment | None DEFAULT: None

kwargs

any additional keyword arguments are accepted and set as additional attributes

DEFAULT: {}

aromatic: bool property

limited accuracy

bond: Bond property writable

bond to bonding descriptor atom

details: str property

long string representation

root: BigSMILES property

the owner at the top of the parent tree

__eq__(other)

equality is based on the following parameters:

  • id_
  • descriptor
  • bond.id_