Package schrodinger :: Package pipeline :: Module pipeutils
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Module pipeutils

Shared functions for Pipeline stages.

Copyright Schrodinger, LLC. All rights reserved.

Classes [hide private]
  BackwardsReader
Read a file line by line, backwards.
  DotPrinter
Class for printing a progress period or percentage every N number of iterations.
Functions [hide private]
 
countRoots(ligfiles, unique_field='s_m_title')
Counts the nunber of compounds in the supplied files.
 
get_last_20_lines(logfile)
Given a log file, returns a string of last 20 lines of it.
 
read_unique_field(st, uniquefield)
Returns the value of the specified property for the specified st (converted to string).
Variables [hide private]
  __doc__ = ...
  _version = '$Revision: 1.20 $'
  __package__ = 'schrodinger.pipeline'
Function Details [hide private]

countRoots(ligfiles, unique_field='s_m_title')

 

Counts the nunber of compounds in the supplied files. Compounds are identified by the 'unique_field' property, and all structures that share the same 'unique_field' value are considered variants of the compound. Raises a RuntimeError if there is a problem reading a ligand file or if the 'unique_field' property is missing. Returns a tuple of the total number of structures (i.e., variants) and the total number of compounds.

read_unique_field(st, uniquefield)

 

Returns the value of the specified property for the specified st (converted to string). If the property does not exist, attempts to read the same property of different type (string/int/float).

If neither is avaible, re-raises the missing property exception.


Variables Details [hide private]

__doc__

Value:
"""
Shared functions for Pipeline stages.

Copyright Schrodinger, LLC. All rights reserved.

"""