Package schrodinger :: Package application :: Package desmond :: Package packages :: Package msys :: Class Graph

Class Graph

object --+
         |
        Graph

Represents the chemical topology of a System

Used mainly to implement graph isomorphism; see the match() method

Instance Methods

[hide private]

__init__(self, system_or_atoms)
x.__init__(...) initializes x; see help(type(x)) for signature

size(self)
number of atoms in graph

atoms(self)
ordered atoms in graph

hash(self)
string hash of atoms and bonds in graph

match(self, graph)
Find a graph isomorphism between self and the given Graph.

matchAll(self, graph, substructure=False)
Find all graph isomorphisms between self and the given Graph.

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

Class Methods

[hide private]

_from_boost(cls, _ptr, _sys)

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, system_or_atoms)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__: (inherited documentation)

match(self, graph)

Find a graph isomorphism between self and the given Graph. If no isomorphism could be found, return None; otherwise return mapping from atoms in this graph to atoms in that graph.

matchAll(self, graph, substructure=False)

Find all graph isomorphisms between self and the given Graph. If no isomorphism could be found, return empty list; otherwise return list of dicts mapping atoms in this graph to atoms in that graph. If substructure is True, return isomorphisms between self and any subgraph of the given Graph.

Class Graph

__init__(self, system_or_atoms) (Constructor)

match(self, graph)

matchAll(self, graph, substructure=False)

init(self, system_or_atoms)
(Constructor)