plot data using RDKit-PandasTools

I often use SDMolSupplier method to read SDF. But, PandasTool is another useful way to read SDF.
But, to handle property data, I need to convert data to float.
Today I read a major supplier’s SDF. And plot data using seaborn.

%matplotlib inline
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
import pandas as pd
import numpy as np
import matplotlib.pyplot as plt
import seaborn as sns
from rdkit.Chem import PandasTools

nx = [ mol for mol in Chem.SDMolSupplier( 'dataset.sdf' ) ]
print( m = nx[0][n for n in m.GetPropNames()] )


nx = PandasTools.LoadSDF( 'dataset.sdf' )
#convert data
nx.FSP3 = natx.FSP3.apply( np.float32 )
nx.ROT = natx.ROT.apply( np.float32 )
nx.TPSA = natx.TPSA.apply( np.float32 )
nx.CLogP = natx.CLogP.apply( np.float32 )
nx.MolWeight = natx.MolWeight.apply( np.float32 )

sns.lmplot( 'ROT','FSP3', data=natx, )
sns.jointplot(natx.MolWeight, natx.FSP3, kind='hex')

Fig 3 indicates that the dataset have many FSp3 rich molecules.
I’m interested in the dataset and will analyse more details of the Dataset.
What is the most important thing in the library design ? Novelty, synthetic accessibility, cost, diversity, druggability, etc. How do you define the quality of compound / library ?



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