#!/usr/local2/bin/python import os, os.path, sys, time, string from openeye.oechem import * def check_titles(path): processed_dir = {} weg_dir = {} for list in os.listdir(path): if string.find(list, 'title') != -1: processf = open(path+'/'+list, 'r') for line in processf.readlines(): if not os.path.exists('/raid3/people/joha/DB2/1_KEGG2SDF/MOLS/'+path+'/'+string.split(line)[0]) and not os.path.exists('/raid3/people/joha/DB2/1_KEGG2SDF/MOLS/RING_MORE_PROB/'+string.split(line)[0]): # print string.split(line)[0], 'not as molecule in 1_KEGG2SDF ??' weg_dir[string.split(line)[0]] = string.split(line)[2] continue if string.split(line)[0] not in processed_dir.keys(): processed_dir[string.split(line)[0]] = string.split(line)[2] else: if int(string.split(line)[2][1:]) > int(processed_dir[string.split(line)[0]][1:]): weg_dir[string.split(line)[0]] = processed_dir[string.split(line)[0]] processed_dir[string.split(line)[0]] = string.split(line)[2] else: weg_dir[string.split(line)[0]] = string.split(line)[2] # print string.split(line)[0], 'twice processed', string.split(line)[2], processed_dir[string.split(line)[0]] processf.close() log = open(string.lower(string.replace(path, '/', '_'))+'_twice_or_not_in_mols.log', 'w') for key in weg_dir.keys(): log.write(weg_dir[key]+' '+key+'\n') log.close() path = sys.argv[1] check_titles(path)