cstein/filter.csv

## filter.csv

          
            title
            docking score
            SMILES

            
              S01
              -9.61916
              CC1=CC=C(C(=O)N2CN(C([NH3+])=O)N(C(=O)[O-])C2=O)C=C1

            
              S02
              -9.6052
              NC1CN(C([NH3+])=O)C(=O)N1C(=O)[O-]

            
              S03
              -8.84833
              CNC(=O)C1=CN(C(=O)[O-])CN(C([NH3+])=O)C1

            
              S04
              -8.92497
              CC1=CC=CC=C1NN1C(=O)N(C(=O)[O-])C2=C1C=CC=C2F

## nofilter.csv

          
            title
            docking score
            SMILES

            
              S01
              -9.34709
              N=C[N+](=O)C1=CC(C([O-])O[O-])=C(C(N)=O)OC1C(=O)[O-]

            
              S02
              -10.7755
              NC1CC[SH]=CC1C(O[NH+]=O)C(=O)O[O-]

            
              S03
              -10.0124
              [NH3+]C(=O)CC1=C(N([O-])O[O-])N(C([NH3+])=O)C=N1

            
              S04
              -9.93676
              CN1OC([O-])([O-])OC=C1C1([O-])OC=C(C(=O)F)O1

## plot.py
import sys

import rdkit
import rdkit.Chem as Chem
import rdkit.Chem.AllChem as AllChem
import rdkit.Chem.Draw as Draw

import pandas as pd

f_nofilter = pd.read_csv(sys.argv[1])
f_filter = pd.read_csv(sys.argv[2])

ss = list(f_nofilter['SMILES']) + list(f_filter['SMILES'])
mols = [Chem.MolFromSmiles(x) for x in ss]
erg = ["{0:.1f}".format(x) for x in f_nofilter['docking score']] + ["{0:.1f}".format(x) for x in f_filter['docking score']]

img = Draw.MolsToGridImage(mols, molsPerRow=4, legends=erg)
img.save('test.png')
title	docking score	SMILES
S01	-9.61916	CC1=CC=C(C(=O)N2CN(C([NH3+])=O)N(C(=O)[O-])C2=O)C=C1
S02	-9.6052	NC1CN(C([NH3+])=O)C(=O)N1C(=O)[O-]
S03	-8.84833	CNC(=O)C1=CN(C(=O)[O-])CN(C([NH3+])=O)C1
S04	-8.92497	CC1=CC=CC=C1NN1C(=O)N(C(=O)[O-])C2=C1C=CC=C2F
	import sys

	import rdkit
	import rdkit.Chem as Chem
	import rdkit.Chem.AllChem as AllChem
	import rdkit.Chem.Draw as Draw

	import pandas as pd

	f_nofilter = pd.read_csv(sys.argv[1])
	f_filter = pd.read_csv(sys.argv[2])

	ss = list(f_nofilter['SMILES']) + list(f_filter['SMILES'])
	mols = [Chem.MolFromSmiles(x) for x in ss]
	erg = ["{0:.1f}".format(x) for x in f_nofilter['docking score']] + ["{0:.1f}".format(x) for x in f_filter['docking score']]

	img = Draw.MolsToGridImage(mols, molsPerRow=4, legends=erg)
	img.save('test.png')