In [1]:

    

from __future__ import absolute_import, division, print_function

from rdkit.Chem import AllChem as Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import IPythonConsole
Draw.DrawingOptions.atomLabelFontSize = 18


    

In [2]:

    

import sdf_tools as sdft


    

    




  > interactive session, trying to import display_png from IPython... success!
  > found environment var /home/apl/aviru/db_reports

In [3]:

    

%pylab inline


    

    




Populating the interactive namespace from numpy and matplotlib

In [8]:

    

sdf_list = sdft.load_sdf("sdf/testset.sdf")


    

    




  > sdf sdf/testset loaded with 134 records.

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esters = sdft.substruct_search(sdf_list, "COC=O")


    

    




  > searching...
    processed:     134   found:     12
    done.

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sdft.show_scattermatrix(esters, ["n_pIC50", "n_logp"])


    

In [11]:

    

sdft.show_hist(sdf_list)


    

In [12]:

    

sdft.show_record(esters[0])


    

    













    




  k_molid      : 88
  n_hba        : 7
  n_hbd        : 2
  n_logp       : 2.86
  n_molwt      : 386.79
  n_pIC50      : 6.48
  n_rotb       : 5
  n_tpsa       : 105
  s_family     : A.1
  s_formula    : C19H15ClN2O5
  s_name       : Oxazepam-hemisuccinate
  s_set        : 2
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