#!/usr/local2/bin/python2.3
# transform sdfs to mol2 and give new titles

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

if os.path.exists('na_sdf2mol2.txt'):
    os.system('cp na_sdf2mol2.txt na_sdf2mol2.txt.sik')
    title_listf = open('na_sdf2mol2.txt', 'r')
    title_list = []
    for line in title_listf.readlines():
        title_list.append(line[:-1])
    title_listf.close()
else:
    title_list = []


ifs = oemolistream()
ofs = oemolostream()

molecule = None

file_list = [sys.argv[1]]
for file in file_list:
    if string.find(file, '_lp_') != -1: ti_path = 'LP'
    elif string.find(file, '_ln_') != 1: ti_path = 'LN'
    else: ti_path = 'LN'
    ifs.open(file)
    for mol in ifs.GetOEMols():
#      if mol.NumAtoms() < 71: will alle XXXXX !!!!
        OEPerceiveChiral(mol)
        OEFindRingAtomsAndBonds(mol)
        OETriposAtomTypes(mol)
        OETriposAtomTypeNames(mol)
        OETriposBondTypeNames(mol)
        OETriposAtomNames(mol)
        OEAssignAromaticFlags(mol)
        OEGasteigerPartialCharges(mol)
        count, parts = OEDetermineRingSystems(mol)
        ring_path = 'MORE'
        # Generate title, evtl new ionization state out of ionizer
        pretitle = 'MFCD'+mol.GetTitle()
        title = pretitle+'_p001_'+string.lower(ring_path)+'_'+string.lower(ti_path)
        num = 1
#        while title in 'titles_RING_'+ring_path+'_'+ti_path:
        while title in title_list:
            num+=1
            title = pretitle+'_p00'+str(num)+'_'+string.lower(ring_path)+'_'+string.lower(ti_path)
        mol.SetTitle(title)
        title_list.append(title)
        ofs.open('MOLS/RING_'+ring_path+'_NA_HEI/OH_'+ti_path+'/'+title+'.mol2')
        OEWriteMol2File(ofs,mol)
        ofs.close()

title_listf = open('na_sdf2mol2.txt', 'w')
for title in title_list:
        title_listf.write(title+'\n')
title_listf.close()