Package schrodinger :: Package application :: Package glide :: Package packages :: Module driver :: Class DockingJob

Class DockingJob

             object --+    
                      |    
               GlideJob --+
                          |
             object --+   |
                      |   |
DockingJobFilenameMixin --+
                          |
                         DockingJob

Known Subclasses:

startup.DockingJob

This represents the main docking job. The keywords are accessible as read-only properties of the DockingJob object. (Exception: the gridfile property may be modified.) A few extra "derived properties" such as .output_filename are available as well.

Instance Methods

[hide private]

ligFormat(self, filename)
Determine format from LIGFORMAT or ligand file extension.

estimateTimePerLigand(self)
Return an estimate for how long it should take to dock (or score or refine) one ligand.

ligandReader(self)
Return an iterator that reads all the requested ligands from self.ligand_files.

shouldWriteReceptor(self)

Inherited from GlideJob: __getattr__, __init__, __str__, checkDevKeywords, iteritems

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

Properties

[hide private]

ligandfiles

gridfile

pcalign

chdock

hbond_property

nligs

Inherited from DockingJobFilenameMixin: gz_ext, log_filename, out_ext, out_suffix, output_filename, outputdir, raw_filename, raw_suffix, skippedligs_filename, vcsm_filename

Inherited from object: __class__

Method Details

[hide private]

ligandReader(self)

Return an iterator that reads all the requested ligands from self.ligand_files. Receptors in pv/epv files are skipped. Yields a tuple (lignum, file_lignum, st, fname).

Property Details

[hide private]

ligandfiles

Get Method:: unreachable.ligandfiles(self)

gridfile

Get Method:: unreachable.gridfile(self)
Set Method:: unreachable.gridfile(self, value)

pcalign

Get Method:: unreachable.pcalign(self)

chdock

Get Method:: unreachable.chdock(self)

hbond_property

Get Method:: unreachable.hbond_property(self)

nligs

Get Method:: unreachable.nligs(self)