Package schrodinger :: Package application :: Package epik :: Module pyepik :: Class Fragmenter

Class Fragmenter

     object --+    
              |    
??.SwigPyObject --+
                  |
                 Fragmenter

epik::Fragmenter

Instance Methods

[hide private]

__eq__(x, y)
x==y

__ge__(x, y)
x>=y

__gt__(x, y)
x>y

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

__le__(x, y)
x<=y

__lt__(x, y)
x<y

__ne__(x, y)
x!=y

a new object with type S, a subtype of T

__new__(T, S, ...)

extract(...)
Given a CT and, optionally, starting atoms SMARTS, return list of CT handles for the fragments (caller is expected to manage).

partition(...)
Given a CT and, optionally, starting atoms SMARTS, returns (int, list) tuple that holds the number of fragments and atoms partition.

Inherited from unreachable.SwigPyObject: __cmp__, __getattribute__, __hex__, __int__, __long__, __oct__, __repr__, acquire, append, disown, next, own

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

Class Variables

[hide private]

DEFAULT_CONJUGATE_RANGE = 3
hash(x)

SOURCE_INDEX_PROPERTY = <class attribute 'SOURCE_INDEX_PROPERT...

Properties

[hide private]

this

thisown

Inherited from object: __class__

Method Details

[hide private]

eq(x, y)
(Equality operator)

x==y

Overrides: unreachable.SwigPyObject.__eq__

ge(x, y)
(Greater-than-or-equals operator)

x>=y

Overrides: unreachable.SwigPyObject.__ge__

gt(x, y)
(Greater-than operator)

x>y

Overrides: unreachable.SwigPyObject.__gt__

init(...)
(Constructor)

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

Overrides: object.__init__

le(x, y)
(Less-than-or-equals operator)

x<=y

Overrides: unreachable.SwigPyObject.__le__

lt(x, y)
(Less-than operator)

x<y

Overrides: unreachable.SwigPyObject.__lt__

ne(x, y)

x!=y

Overrides: unreachable.SwigPyObject.__ne__

new(T, S, ...)

Returns: a new object with type S, a subtype of T
Overrides: object.__new__

partition(...)

Given a CT and, optionally, starting atoms SMARTS, returns (int, list) tuple that holds the number of fragments and atoms partition. The partition maps atom indices to fragment IDs (integers from one to number-of-fragments). Fragment ID for atoms that do not belong to a fragment is set to zero.

Class Variable Details

[hide private]

SOURCE_INDEX_PROPERTY

Value:

<class attribute 'SOURCE_INDEX_PROPERTY' of type 'SwigPyObjectType'>

Class Fragmenter

__eq__(x, y) (Equality operator)

__ge__(x, y) (Greater-than-or-equals operator)

__gt__(x, y) (Greater-than operator)

__init__(...) (Constructor)

__le__(x, y) (Less-than-or-equals operator)

__lt__(x, y) (Less-than operator)

__ne__(x, y)

__new__(T, S, ...)

partition(...)

SOURCE_INDEX_PROPERTY

eq(x, y)
(Equality operator)

ge(x, y)
(Greater-than-or-equals operator)

gt(x, y)
(Greater-than operator)

init(...)
(Constructor)

le(x, y)
(Less-than-or-equals operator)

lt(x, y)
(Less-than operator)

ne(x, y)

new(T, S, ...)