RDKit | 基于RDKit可视化脂溶性在溶解度贡献中的应用

尝试了logP，仅使用原子的权重即可可视化。

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导入库

import base64
from io import BytesIO
import warnings
warnings.filterwarnings(action='ignore')

from IPython.core.display import display, HTML
display(HTML(""))
from matplotlib import cm
import matplotlib.gridspec as gridspec
import matplotlib.pyplot as plt
%matplotlib inline
import numpy as np
import pandas as pd
import rdkit
from rdkit import Chem
from rdkit.Chem import AllChem,  Draw, rdBase, rdCoordGen, rdDepictor
from rdkit.Chem.Draw import IPythonConsole, rdMolDraw2D, SimilarityMaps
from rdkit.ML.Descriptors import MoleculeDescriptors
print(rdBase.rdkitVersion)
import seaborn as sns
sns.set_style("whitegrid")

准备用于热图的权重数据作为数据框。

# from chainer-chemistry's visualizer_utils.py
def red_blue_cmap(