Package schrodinger :: Package application :: Package glide :: Module newxp_reorg_fit

Module newxp_reorg_fit

Functions and classes for fitting the protein reorganization energy for newXP Glide

Classes

FitNewxpReorgEnergy
Helper class to fit the newXP reorganization energy

ReorgFitting
Class to compile input data appropriate for fitting and execute various fits of XP Reorg term to experiemntal data

Variables

verbosity = 0

usage = "$SCHRODINGER/run newxp_reorg_fit.py <inp file> ...

parser = SingleDashOptionParser(usage= usage)

mode = "ALL"

newxp_qsar_file = args [0]

host = jobcontrol.host_str_to_list(options.host)

fit = FitNewxpReorgEnergy(options.basename, host, mode)

__package__ = 'schrodinger.application.glide'

Variables Details

Value:

"$SCHRODINGER/run newxp_reorg_fit.py <inp file> \n\
                             [-host <host>:<ncpu> -basename <basename>
]"