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

Class DockingJob

                    object --+        
                             |        
               driver.GlideJob --+    
                                 |    
                    object --+   |    
                             |   |    
driver.DockingJobFilenameMixin --+    
                                 |    
                 driver.DockingJob --+
                                     |
                        object --+   |
                                 |   |
                  StartupInterface --+
                                     |
                                    DockingJob

Docking job subclass with an implementation of StartupInterface.

Instance Methods

[hide private]

needsDriver(self, options)
Return True if the job needs a driver.

inputFiles(self, grid=True)
Return the set of input files needed by the job.

clientModuleFiles(self)

gridfiles(self)
Return the set of grid files used by the docking job.

canRestartSerial(self)
Return True if it is possible to restart without a driver.

serialRestartFiles(self)
Return the set of checkpoint files needed for restarting.

deletePreviousOutputs(self)
Delete the output files from a previous run.

preLaunchCheck(self, options)
Check whether the job is OK to launch.

checkLigandFileForCommas(self)
Print a warning if a single ligand file was provided in the input file, the filename contains a comma, and the file does not exist.

checkConstraintsLabels(self)
If the docking job is using grid-based constraints, make sure that the specified constraints actually exist in the grid file (if available).

getAllUseconsLabels(self)
Return the set of all the constraint labels used by the docking job.

licenseRequirements(self)
Return the list of licenses needed by the job as <name>:<tokens> strings.

Inherited from driver.DockingJob: estimateTimePerLigand, ligFormat, ligandReader, shouldWriteReceptor

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

Inherited from StartupInterface: canRestartDriver, driverRestartFiles

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

Class Variables

[hide private]

needs_ring_templates = True
hash(x)

Properties

[hide private]

state_filename

product_name

Inherited from driver.DockingJob: chdock, gridfile, hbond_property, ligandfiles, nligs, pcalign

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

Inherited from StartupInterface: db_filename

Inherited from object: __class__

Method Details

[hide private]

needsDriver(self, options)

Return True if the job needs a driver.

Overrides: StartupInterface.needsDriver: (inherited documentation)

inputFiles(self, grid=True)

Return the set of input files needed by the job.

Overrides: StartupInterface.inputFiles: (inherited documentation)

canRestartSerial(self)

Return True if it is possible to restart without a driver.

Overrides: StartupInterface.canRestartSerial: (inherited documentation)

serialRestartFiles(self)

Return the set of checkpoint files needed for restarting.

Overrides: StartupInterface.serialRestartFiles: (inherited documentation)

deletePreviousOutputs(self)

Delete the output files from a previous run.

Overrides: StartupInterface.deletePreviousOutputs: (inherited documentation)

preLaunchCheck(self, options)

Check whether the job is OK to launch.

Overrides: StartupInterface.preLaunchCheck: (inherited documentation)

checkLigandFileForCommas(self)

Print a warning if a single ligand file was provided in the input file, the filename contains a comma, and the file does not exist. This may indicate that the user overquoted and actually meant two or more files.

licenseRequirements(self)

Return the list of licenses needed by the job as <name>:<tokens> strings.

Overrides: StartupInterface.licenseRequirements: (inherited documentation)

Property Details

[hide private]

state_filename

Get Method:: unreachable.state_filename(self)

product_name

Get Method:: unreachable.product_name(self)