Class SubjobGenerator

object --+
         |
        SubjobGenerator

A SubjobGenerator is an iterable that yields DockingSubjob objects given a DockingJob object and a GlideDB. The database is used for storing and getting information about which ligands have already been processed.

Instance Methods

[hide private]

__init__(self, job, db, options)
x.__init__(...) initializes x; see help(type(x)) for signature

__iter__(self)

computeLigsPerJob(self)

generate(self)

bool

skipLigand(self, st)
Check if a ligand Structure should be skipped.

addLigand(self, st, lignum)

newSubjob(self, lignum, fname, file_lignum)

closeSubjob(self)

maxligs(self, jobnum)

subjobName(self, jobnum, digits=4)
Return a numbered subjob name ("<jobname>-<n>").

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

Properties

[hide private]

nligs

Inherited from object: __class__

Method Details

[hide private]

init(self, job, db, options)
(Constructor)

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

Overrides: object.__init__: (inherited documentation)

skipLigand(self, st)

Check if a ligand Structure should be skipped.

Parameters:

st (schrodinger.structure.Structure) - ligand structure

Returns: bool

True if ligand should be skipped, False otherwise

subjobName(self, jobnum, digits=4)

Return a numbered subjob name ("<jobname>-<n>"). The width of the number will be zero-padded and constant for all subjobs. For example, "myjob-0007". (Exception: when running in jobarray mode, zero-padding is not used.)

Property Details

[hide private]

nligs

Get Method:: unreachable.nligs(self)

Class SubjobGenerator

__init__(self, job, db, options) (Constructor)

skipLigand(self, st)

subjobName(self, jobnum, digits=4)

nligs

init(self, job, db, options)
(Constructor)