Example of rdkit molecule property

gistfile1.py

# coding: UTF-8

from rdkit import Chem
from rdkit.Chem import rdMolDescriptors

mol = Chem.MolFromSmiles('CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)OCC')

print "組成式:"
print rdMolDescriptors.CalcMolFormula(mol)
print "分子量(モル質量):"
print "{0:.2f}".format(round(rdMolDescriptors._CalcMolWt(mol), 2))
print "Lipinski水素結合アクセプター(O, N)の数:"
print rdMolDescriptors.CalcNumLipinskiHBA(mol)
print "Lipinski水素結合ドナー(OH, NH)の数:"
print rdMolDescriptors.CalcNumLipinskiHBD(mol)