rdkit

Insert matplotlib images into a pandas dataframe

喜欢而已 提交于 2019-11-28 11:37:26
PURPOSE: I am currently working with rdkit to colour the structures of my molecules according to rdkit.Chem.Draw.SimilarityMaps . Now, I would like to use the matplotlib images SimilarityMaps function to introduce them in a pandas dataframe and export this table in the form of an html file. CODE: I tried to do that with the following code import pandas as pd from rdkit import Chem from rdkit.Chem import Draw from rdkit.Chem.Draw import SimilarityMaps from rdkit.Chem.Draw import IPythonConsole #Needed to show molecules from rdkit.Chem.Draw.MolDrawing import MolDrawing, DrawingOptions df = pd