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QupKake (Quantum pKa graph-neural-network Estimator) predicts micro-pKa values of organic molecules by combining GFN2-xTB semi-empirical quantum chemistry with graph neural networks.
CC(=O)Oc1ccccc1 COc1ccc(cc1)C(=O)N
smiles,name CC(=O)Oc1ccccc1,Aspirin
Configure input settings on the left, then click "Run"