#!/usr/bin/python

import os, sys, string
from openeye.oechem import *

try:
    if sys.argv[1][-4:] == '.ism':
        suffix = '.ism'
        t = 'smiles'
    elif sys.argv[1][-4:] == '.smi':
        suffix = '.smi'
        t = 'smiles'
    elif sys.argv[1][-4:] == '.sdf':
        suffix = '.sdf'
        t = 'sdf'
    else:
        print 'INPUT ERROR: supposed to work with ism-,smi- or sdf-files'
        print sys.argv[1][-4:]
        raise SystemExit()
except IndexError:
    print 'usage: a2_corina.py filename'
    raise SystemExit()

name_mid = sys.argv[1][string.find(sys.argv[1], '_'):-4]

os.system('corina -d errorfile=a2'+name_mid+'_err.sdf,neu,rs,wb -t tracefile=a2'+name_mid+'_trc.trc -i t='+t+' -o t=sdf -o mdlcompact '+sys.argv[1]+' a2'+name_mid+'_out.sdf')