Package schrodinger :: Package application :: Package desmond :: Module fep_scholar_util :: Class FEPStructureObject

Class FEPStructureObject

PyQt4.QtCore.QObject --+
                       |
                      FEPStructureObject

This class holds all information about each ligand. It also contains drawing objects.

Instance Methods

__init__(self, parent)

setStructure(self, st, template_chmmol=None, mapper=None)
Set structure and generate coordinates.

clear(self)

sizeHint(self)
Provide size hint for structure pictures.

Method Details

Set structure and generate coordinates. If template molecule is provided, coordinates will be generated to align matching mcs atoms.

Parameters:

st (structure.Structure) - molecule structure
template_chmmol (canvas.ChmMol) - template molecule
mapper (@type mapper: fep_scholar_util.FEPScholarMapper) - FEP mapper from which MCS matches are obtained.

Provide size hint for structure pictures.

See Qt documentation for an explanation of arguments and return value.