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

%pylab inline

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

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

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

sdft.show_hist(sdf_list)

sdft.show_record(esters[0])