Package schrodinger :: Module structure :: Class SmilesStructure

Class SmilesStructure

object --+
         |
        SmilesStructure

SMILES representation of a Structure that is returned by SmilesReader and SmilesCsvReader. When written to a SMILES-formatted file, properties other than the title are not retained.

Instance Methods

[hide private]

__init__(self, pattern, properties=None)
x.__init__(...) initializes x; see help(type(x)) for signature

__str__(self)
Return a string representation of this structure.

write(self, filename)
Write the structure to a SMILES formatted file.

append(self, filename)
Append the structure to a SMILES formatted file.

_writeSmiles(self, fh)

_writeSmilesCsv(self, filename, append)

getDistortedStructure(self)
Return a (potentially distorted) Structure object for this SMILES.

_getSmilesTitle(self)

_setSmilesTitle(self, title)

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

Class Variables

[hide private]

mmsmiles_initialized = False
hash(x)

Properties

[hide private]

title

Inherited from object: __class__

Method Details

[hide private]

init(self, pattern, properties=None)
(Constructor)

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

Overrides: object.__init__: (inherited documentation)

str(self)
(Informal representation operator)

Return a string representation of this structure.

Overrides: object.__str__

Property Details

[hide private]

title

Get Method:: _getSmilesTitle(self)
Set Method:: _setSmilesTitle(self, title)

Class SmilesStructure

__init__(self, pattern, properties=None) (Constructor)

__str__(self) (Informal representation operator)

title

init(self, pattern, properties=None)
(Constructor)

str(self)
(Informal representation operator)