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
