def SetDefaults(runDetails=None):
""" initializes a details object with default values
**Arguments**
- details: (optional) a _CompositeRun.CompositeRun_ object.
If this is not provided, the global _runDetails will be used.
**Returns**
the initialized _CompositeRun_ object.
"""
if runDetails is None: runDetails = _runDetails
return CompositeRun.SetDefaults(runDetails)
sys.exit(-1)
if __name__ == '__main__':
import getopt
try:
args, extras = getopt.getopt(
sys.argv[1:], 'd:t:a:N:p:cSTHF:v:',
('thresh=', 'plotFile=', 'showPlot', 'pickleCol=', 'OOB', 'noSort',
'pickBase=', 'doROC', 'rocThresh=', 'enrich='))
except Exception:
import traceback
traceback.print_exc()
Usage()
details = CompositeRun.CompositeRun()
CompositeRun.SetDefaults(details)
details.activeTgt = [1]
details.doTraining = 0
details.doHoldout = 0
details.dbTableName = ''
details.plotFile = ''
details.showPlot = 0
details.pickleCol = -1
details.errorEstimate = 0
details.sortIt = 1
details.pickBase = ''
details.doROC = 0
details.rocThresh = -1
for arg, val in args:
import sys, time
import math
import numpy
from rdkit.six.moves import cPickle
from rdkit import RDConfig
from rdkit.utils import listutils
from rdkit.ML.Composite import Composite, BayesComposite
#from ML.SVM import SVMClassificationModel as SVM
from rdkit.ML.Data import DataUtils, SplitData
from rdkit.ML import ScreenComposite
from rdkit.Dbase import DbModule
from rdkit.Dbase.DbConnection import DbConnect
from rdkit.ML import CompositeRun
from rdkit import DataStructs
_runDetails = CompositeRun.CompositeRun()
__VERSION_STRING = "3.2.3"
_verbose = 1
def message(msg):
""" emits messages to _sys.stdout_
override this in modules which import this one to redirect output
**Arguments**
- msg: the string to be displayed
"""