In [1]:

    

import sqlite3


    

In [3]:

    

conn = sqlite3.connect('reactionroute.db')


    

In [4]:

    

c = conn.cursor()


    

In [6]:

    

for row in c.execute('select * from jobArchive'):
    print row


    

    




---------------------------------------------------------------------------
OperationalError                          Traceback (most recent call last)
<ipython-input-6-98584e7ec8ad> in <module>()
----> 1 for row in c.execute('select * from jobArchive'):
      2     print row

OperationalError: no such table: jobArchive

In [10]:

    

from GaussianHelper import *


    

In [8]:

    

ls


    

    




db.sqlite3  examples/  reaction/         search/  Untitled.ipynb
demo/       manage.py  reactionroute.db  static/

In [9]:

    

cd search


    

    




/home/xsheng/project/reaction-route-search/reactionroute_web/reaction/search

In [11]:

    

molDict = logParser('gaussian/CC[CH2+].[Br-]0.log')


    

In [12]:

    

molDict


    

    
Out[12]:





{'energy': 212.7363620746779,
 'formula': 'C3H7+',
 'job specs': 'Gaussian dv # pm6 3-21g opt',
 'result': 'Normal',
 'smiles': 'CC[CH2]'}

In [17]:

    

mol = pybel.readfile('log', 'gaussian/CC[CH2+].[Br-]0.log').next()


    

In [18]:

    

mol.write('can')


    

    
Out[18]:





'CC[CH2]\tgaussian/CC[CH2+].[Br-]0.log\n'

In [19]:

    

import reactionroute


    

In [21]:

    

reactionroute.getCanonicalSmiles(mol.OBMol)


    

    
Out[21]:





'CC[CH2]\tgaussian/CC[CH2+].[Br-]0.log'

In [22]:

    

mol.write('smi')


    

    
Out[22]:





'[CH2]CC\tgaussian/CC[CH2+].[Br-]0.log\n'

In [23]:

    

mol.charge


    

    
Out[23]:





1

In [ ]: