SI for Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods
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资源简介：
Tables_latex.zipAll tables in Latex formatFigures.zip: Fig 1: Chemdraw fileFig 2: csv + python codexyz coordinates and PyMolSee README filesmiles+code.zipSMILES strings for all moleculesPython code used to protonate + compute pKa from energiesSee README filetable3.zipall input files + MOPAC output (GAMESS output was too big)link to Google sheet used for data analysis https://goo.gl/kOMMnm
创建时间：
2016-11-02
