SI for Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods

<b>Tables_latex.zip</b>All tables in Latex format<b><br></b><b>Figures.zip: </b>Fig 1: Chemdraw fileFig 2: csv + python codexyz coordinates and PyMolSee README file<br><b>smiles+code.zip</b>SMILES strings for all moleculesPython code used to protonate + compute pKa from energiesSee README file<br><b>table3.zip</b>all input files + MOPAC output (GAMESS output was too big)<br><b>link to Google sheet used for data analysis </b>https://goo.gl/kOMMnm<br>