RDKit | 基于RDKit绘制化学反应

基于RDKit绘制化学反应

导入库

from rdkit import RDConfig
import unittest
import random
from rdkit import Chem
from rdkit.Chem import Draw, AllChem
from rdkit.Chem.Draw import rdMolDraw2D
from rdkit import Geometry
%matplotlib inline
from numpy.polynomial.polynomial import polyfit
import matplotlib.pyplot as plt
import matplotlib.cm as cm
import matplotlib
from IPython.display import SVG, display
import seaborn as sns; sns.set(color_codes=True)

定义反应

rxn = AllChem.ReactionFromSmarts('[CH3:1][C:2](=[O:3])[OH:4].[CH3:5][NH2:6]>CC(O)C.[Pt]>[CH3:1][C:2](=[O:3])[NH:6][CH3:5].[OH2:4]',useSmiles=True)
d = Draw.MolDraw2DSVG(900, 300)
d.DrawReaction(rxn)
d.FinishDrawing()

绘制反应