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

2016-11-02T08:10:14Z (GMT) by Jan Halborg Jensen
<div><b>Tables_latex.zip</b></div><div>All tables in Latex format</div><div><b><br></b></div><b>Figures.zip: </b><div>Fig 1: Chemdraw file</div><div>Fig 2: csv + python code</div><div>xyz coordinates and PyMol</div><div>See README file</div><div><br></div><div><b>smiles+code.zip</b></div><div>SMILES strings for all molecules</div><div>Python code used to protonate + compute pKa from energies</div><div>See README file</div><div><br></div><div><b>table3.zip</b></div><div>all input files + MOPAC output (GAMESS output was too big)</div><div><br></div><div><b>link to Google sheet used for data analysis </b></div><div><a href="https://goo.gl/kOMMnm">https://goo.gl/kOMMnm</a></div><div><br></div>