Class AnnotatedSystem

object --+
         |
        AnnotatedSystem

System that has been annotated with additional chemical information

Instance Methods

[hide private]

__init__(self, sys, allow_bad_charges=False)
Construct from System.

__eq__(self, x)

__ne__(self, x)

__hash__(self)
hash(x)

__repr__(self)
repr(x)

errors(self)
List of errors found during system analysis if allow_bad_charges=True

system(self)
Contained System object

aromatic(self, atom_or_bond)
Is atom or bond aromatic

rings(self, atom_or_bond=None, return_systems=None)
All SSSR rings containing atom or bond.

hcount(self, atom)
Number of bonded hydrogens

degree(self, atom)
Number of (non-pseudo) bonds

valence(self, atom)
Sum of bond orders of all (non-pseudo) bonds

loneelectrons(self, atom)
Number of lone electrons

hybridization(self, atom)
Atom hybridization -- 1=sp, 2=sp2, 3=sp3, 4=sp3d, etc.

ringbondcount(self, atom)
Number of ring bonds

Inherited from object: __delattr__, __format__, __getattribute__, __new__, __reduce__, __reduce_ex__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, sys, allow_bad_charges=False)
(Constructor)

Construct from System. AnnotatedSystem is not updated if System is subsequently modified.

Overrides: object.__init__

hash(self)
(Hashing function)

hash(x)

Overrides: object.__hash__: (inherited documentation)

repr(self)
(Representation operator)

repr(x)

Overrides: object.__repr__: (inherited documentation)

errors(self)

List of errors found during system analysis if allow_bad_charges=True

Decorators:

@property

system(self)

Contained System object

Decorators:

@property

rings(self, atom_or_bond=None, return_systems=None)

All SSSR rings containing atom or bond. If atom/bond is not specified, returns all SSSR rings in the system.

Class AnnotatedSystem

__init__(self, sys, allow_bad_charges=False) (Constructor)

__hash__(self) (Hashing function)

__repr__(self) (Representation operator)

errors(self)

system(self)

rings(self, atom_or_bond=None, return_systems=None)

init(self, sys, allow_bad_charges=False)
(Constructor)

hash(self)
(Hashing function)

repr(self)
(Representation operator)