m = sdf.mol_parse(i) try: smi = m[smi_key] except: total_rec += 1 continue mol_id = m[mol_id_key] for id_key in env['PRI_KEYS']: tmp_dict[id_key] = mol_id mol = mymol('smi', smi) mol.get_fps(tmp_dict) mol.get_mol_stat(tmp_dict) mol.get_mol_data(tmp_dict) tmp_dict.update(m) sql_obj = sql(env) num_rec += 1 total_rec += 1 for k, v in sql_obj.gen_insert_sqls(tmp_dict, 'INSERT', add_head).items(): try: results[k] += v + '\n' except: results[k] = v + '\n' add_head = add_head and False if num_rec == 5000 or total_rec == len_L or n + 1 == len(L): for k, v in results.items(): open( savedir + '/' + sdf_file.replace('.sdf', '') + '_' + k + '.sql', 'a').write(v) num_rec = 0
# Licence: GPLv3 # Version: 100908 import sys, os sys.path.append(os.path.dirname(os.path.dirname(sys.argv[0]))) from libmymoldb import sql from settings import ENVS if len(sys.argv) < 2: print 'Useage: ' + sys.argv[0] + ' output.sql' sys.exit(1) else: dbs = [] for k, v in ENVS.items(): if v.has_key('DEF_FILE'): dbs.append(k) db = None while not db in dbs: db = raw_input('Please choose db in ( %s ): ' %', '.join(dbs)) if not db in dbs: print 'Error, db name not valid!' try: f = open(sys.argv[1], 'w') sql_obj = sql(ENVS[db]) for v in sql_obj.gen_sql_head().values(): f.write(v + '\n') f.close() print '%s successfully generated! Now you can execute the generated sql file to create a new database.' %sys.argv[1] except Exception, e: print e
m = sdf.mol_parse(i) try: smi = m[smi_key] except: total_rec += 1 continue mol_id = m[mol_id_key] for id_key in env['PRI_KEYS']: tmp_dict[id_key] = mol_id mol = mymol('smi', smi) mol.get_fps(tmp_dict) mol.get_mol_stat(tmp_dict) mol.get_mol_data(tmp_dict) tmp_dict.update(m) sql_obj = sql(env) num_rec += 1 total_rec += 1 for k, v in sql_obj.gen_insert_sqls(tmp_dict, 'INSERT', add_head).items(): try: results[k] += v + '\n' except: results[k] = v + '\n' add_head = add_head and False if num_rec == 5000 or total_rec == len_L or n+1 == len(L): for k, v in results.items(): open(savedir + '/' + sdf_file.replace('.sdf', '') + '_' + k + '.sql', 'a').write(v) num_rec = 0 results = {} tmp_dict = {}
# Version: 100908 import sys, os sys.path.append(os.path.dirname(os.path.dirname(sys.argv[0]))) from libmymoldb import sql from settings import ENVS if len(sys.argv) < 2: print 'Useage: ' + sys.argv[0] + ' output.sql' sys.exit(1) else: dbs = [] for k, v in ENVS.items(): if v.has_key('DEF_FILE'): dbs.append(k) db = None while not db in dbs: db = raw_input('Please choose db in ( %s ): ' % ', '.join(dbs)) if not db in dbs: print 'Error, db name not valid!' try: f = open(sys.argv[1], 'w') sql_obj = sql(ENVS[db]) for v in sql_obj.gen_sql_head().values(): f.write(v + '\n') f.close() print '%s successfully generated! Now you can execute the generated sql file to create a new database.' % sys.argv[ 1] except Exception, e: print e