In [1]:

    

from ARXIV_171202734.chemical_builder import ChemicalBuilder
from ARXIV_171202734.chemical_compound import ChemicalCompound

%load_ext autoreload
%autoreload 2


    

In [2]:

    

chemical_builder = ChemicalBuilder()
caffeine_compound = ChemicalCompound()


    

In [3]:

    

caffeine_compound.id = -42
caffeine_compound.canonical_smiles = 'CN1C=NC2=C1C(=O)N(C(=O)N2C)C'

chemical_builder.build_compound_descriptors(caffeine_compound)

caffeine_compound


    

    
Out[3]:




 
 
 
CHEMICAL COMPOUND
 
 
 
 
--id:
 
-42
 
 
 
--canonical_smiles:
 
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
 
 
 
--atom_count:
 
24
 
 
 
--explicit_atom_count:
 
14
 
 
 
--bond_count:
 
25
 
 
 
--heavy_bond_count:
 
15
 
 
 
--flat_depiction: