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

Class InChI

object --+
         |
        InChI

InChI holds an the result of an inchi invocation for a structure

Instance Methods

[hide private]

__init__(self, system, DoNotAddH=True, SNon=True, FixedH=True)
x.__init__(...) initializes x; see help(type(x)) for signature

__str__(self)
str(x)

__nonzero__(self)

string(self)
Computed inchi string

auxinfo(self)
Auxiliary info

message(self)
Message returned by inchi during calculation

ok(self)
Was an inchi computed successfully?

key(self)
inchi key for this object's string.

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

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, system, DoNotAddH=True, SNon=True, FixedH=True)
(Constructor)

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

Overrides: object.__init__: (inherited documentation)

str(self)
(Informal representation operator)

str(x)

Overrides: object.__str__: (inherited documentation)

string(self)

Computed inchi string

Decorators:

@property

auxinfo(self)

Auxiliary info

Decorators:

@property

message(self)

Message returned by inchi during calculation

Decorators:

@property

ok(self)

Was an inchi computed successfully?

Decorators:

@property

key(self)

inchi key for this object's string.

Decorators:

@property

Class InChI

__init__(self, system, DoNotAddH=True, SNon=True, FixedH=True) (Constructor)

__str__(self) (Informal representation operator)

string(self)

auxinfo(self)

message(self)

ok(self)

key(self)

init(self, system, DoNotAddH=True, SNon=True, FixedH=True)
(Constructor)

str(self)
(Informal representation operator)