MShafquat
/ sdf-read-write.py
Created
October 25, 2020 19:05
Read compounds from multiple SDFs and write calculations to a single SDF file
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| # necessary imports | |
| import pandas as pd | |
| from rdkit import Chem | |
| from rdkit.Chem import PandasTools | |
| from rdkit.Chem import Crippen | |
| import glob | |
| import pandas as pd | |
| # Dataframe to write calculations of each compounds | |
| compounds = pd.DataFrame(columns=['ID', 'Smiles', 'Molecular_Formula', 'Molecular_Weight', 'H_Bond_Acceptors', |