Within Rdkit module How to include HOMO LUMO and do some arithmetic operation with it and include it in the Rdkit module. #6516
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Sadhana-barman
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i have HOMO and LUMO values of some molecule in the csv file . I want to do - (HOMO + LUMO )/2 and ( LUMO-HOMO ) and want to print these values in the output of Rdkit module where other 200 descriptors ( MaxEStateIndex , MinEStateIndex , MaxAbsEStateIndex ,MinAbsEStateIndex , qed , MolWt , HeavyAtomMolWt , ExactMolWt , NumValenceElectrons , NumRadicalElectrons etc.) are printed.Kindly help me to impliment this .
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