GEOGRAFIA DIGITALE: UN ATLANTE VISUALE IN RETE PER DIFFONDERE IL DISCORSO AMBIENTALE


Machine learning meets pKa [version 1; peer review: 2 approved]

We Magnetic Phone Mount present a small molecule pKa prediction tool entirely written in Python.It predicts the macroscopic pKa value and is trained on a literature compilation of monoprotic compounds.Different machine learning models were tested and random forest performed best given a five-fold cross-validation (mean absolute error=0.682, root me

read more