RDKit | 基于RDKit和化学信息学探索化学空间

• Win10
• RDKit2020.09.1
• Python=3.7.9

导入库

import pandas as pd
import matplotlib.cm as cm
from matplotlib import pyplot as plt
import seaborn as sns
import numpy as np
from sklearn.decomposition import PCA
from sklearn.preprocessing import StandardScaler
from sklearn.metrics import silhouette_samples, silhouette_score
from sklearn.cluster import KMeans
from sklearn import datasets, decomposition
from sklearn.manifold import TSNE
from rdkit import Chem, DataStructs
from rdkit.Chem import AllChem, MACCSkeys, Descriptors, Descriptors3D, Draw, rdMolDescriptors, Draw, PandasTools
from rdkit.DataManip.Metric.rdMetricMatrixCalc import GetTanimotoSimMat, GetTanimotoDistMat
from rdkit.Chem.Draw import IPythonConsole
import progressbar
from math import pi

%config Completer.use_jedi = False
PandasTools.RenderImagesI