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Integration QM and RDKit #cheminformatics #orca I'm interested in how to apply quantum chemistry for my drug discovery journy longtime. My former boss teached me details of FMO. FMO is really is really useful tool for understanding protein-ligand or protein-protein interaction form QM point of…
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I'm interested in how to apply quantum chemistry for my drug discovery journy longtime. My former boss teached me details of FMO. FMO is really is really useful tool for understanding protein-ligand or protein-protein interaction form QM point of veiw. I love it 🙂 But GAMESS don't have official python API. And I and kzfm developed psikit which is wrapper of psi4 using rdkit.
Integration QM and RDKit #cheminformatics #orca
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