#!/usr/local2/bin/python2.3

import os, sys
from openeye.oechem import *

# Just run ionizer
os.system('sdconvert -st -isd bb9.4_thio_parts_connect_2_ln_corina.sdf -omae bb9.4_thio_parts_connect_2_ln_corina.mae')
os.system('ionizer -i 2 -ph 7 -s ~joha/PETC/PYTHON/DB/ionizer_tiSHO_exclude.ini -i bb9.4_thio_parts_connect_2_ln_corina.mae -l bb9.5_thio_parts_connect_2_ln_corina_ionizer.log -b bb9.5_thio_parts_connect_2_ln_corina_ionizer_bad.mae -o bb9.5_thio_parts_connect_2_ln_corina_ionizer.mae')
os.system('sdconvert -imae bb9.5_thio_parts_connect_2_ln_corina_ionizer.mae -osd bb9.5_thio_parts_connect_2_ln_corina_ionizer.sdf')