def main(fname, pH, I, T):
ccache = CompoundCacher()
for row in csv.reader(open(fname, 'r'), delimiter='\t'):
compound_id = re.findall('(C[0-9]+)_10', row[0])[0]
dG0 = float(row[1])
comp = ccache.get_compound(compound_id)
dG0_prime = dG0 + comp.transform_neutral(pH, I, T)
print '%s\t%f\t%f' % (compound_id, dG0, dG0_prime)
ccache.dump()
def main(fname, pH, I, T):
ccache = CompoundCacher()
for row in csv.reader(open(fname, 'r'), delimiter='\t'):
compound_id = re.findall('(C[0-9]+)_10', row[0])[0]
dG0 = float(row[1])
comp = ccache.get_compound(compound_id)
dG0_prime = dG0 + comp.transform_neutral(pH, I, T)
print '%s\t%f\t%f' % (compound_id, dG0, dG0_prime)
ccache.dump()
# -*- coding: utf-8 -*-
"""
Created on Thu Aug 7 21:00:31 2014
@author: eladn
"""
import sys
from compound_cacher import CompoundCacher
compound_id = sys.argv[1]
CompoundCacher.RebuildCompoundJSON()
ccache = CompoundCacher()
sys.stderr.write('removing %s from cache ...\n' % compound_id)
ccache.remove(compound_id)
sys.stderr.write('recalculating SMILES and pKa values ...\n')
comp = ccache.get_compound(compound_id)
sys.stderr.write('writing new data to cache ...\n')
ccache.dump()
d = comp.to_json_dict()
sys.stderr.write(''.join(['%20s : %s\n' % (k, v) for (k, v) in d.iteritems()]))
# -*- coding: utf-8 -*- """ Created on Thu Aug 7 21:00:31 2014 @author: eladn """ import sys from compound_cacher import CompoundCacher compound_id = sys.argv[1] CompoundCacher.RebuildCompoundJSON() ccache = CompoundCacher() ccache.remove(compound_id) comp = ccache.get_compound(compound_id) ccache.dump()
