Package schrodinger :: Package utils :: Module cgxutils :: Class FragmentLibrary

Class FragmentLibrary

object --+
         |
        FragmentLibrary

Encapsulates access to CGX fragment library (SQLite3 file).

Instance Methods

__init__(self, filename)
Opens existing library, or creates new one if filename does not exist.

__enter__(self)

__exit__(self, *a)

close(self)

_lookup(self, smiles)

_insert(self, smiles, blob, replace=False)

__contains__(self, smiles)

__len__(self)

__delitem__(self, smiles)

__missing__(self, smiles)

__getitem__(self, smiles)
Returns list of conformations.

__setitem__(self, smiles, conformations)

iteritems(self)

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

Properties

Inherited from object: __class__

Method Details

Opens existing library, or creates new one if filename does not exist.

Parameters:

Overrides: object.__init__

Returns list of conformations. Each conformations is a (float, numpy.ndarray) tuple holding energy and coordinates.