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
import sdf_tools as sdft
> interactive session, trying to import display_png from IPython... success! > found environment var /home/apl/aviru/db_reports
%pylab inline
Populating the interactive namespace from numpy and matplotlib
sdf_list = sdft.load_sdf("sdf/testset.sdf")
> sdf sdf/testset loaded with 134 records.
esters = sdft.substruct_search(sdf_list, "COC=O")
> searching... processed: 134 found: 12 done.
sdft.show_scattermatrix(esters, ["n_pIC50", "n_logp"])
sdft.show_hist(sdf_list)
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 ___________________________________________________________________________