Module phase

Stages for running Phase jobs.

Classes

DBManageStage
Stage for creating a Phase database.

DBConfSitesStage
Stage for generating conformations for structures in a Phase database.

DBExportStage
Stage for exporting structures from a Phase database.

PhaseShapeStage
Stage for running Phase Shape on the input ligands.

Functions

check_subset_existence(dbpath, subsetname)
If the subset exists, returns a full subset path (absolute file path w/o the "_phase.inp" extension).

extract_properties(db, stage)
Run phase_database extract in CWD for the specified database.

Variables

__doc__ = ...

PHASE_DATABASE_EXE = '/scr/buildbot/savedbuilds/NB/2016-3/buil...

phase_shape = '/scr/buildbot/savedbuilds/NB/2016-3/build-133/s...

__package__ = 'schrodinger.pipeline.stages'

Function Details

If the subset exists, returns a full subset path (absolute file path w/o the "_phase.inp" extension). If it does not exist, raises RuntimeError.

Variables Details

Value:

"""
Stages for running Phase jobs.

Copyright Schrodinger, LLC. All rights reserved.

"""

Value:

'/scr/buildbot/savedbuilds/NB/2016-3/build-133/phase_database'

Value:

'/scr/buildbot/savedbuilds/NB/2016-3/build-133/shape_screen'