SI for Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods
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下载链接：
https://figshare.com/articles/dataset/SI_for_Prediction_of_pKa_values_for_drug-like_molecules_using_semiempirical_quantum_chemical_methods/4141617
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资源简介：
Tables_latex.zipAll tables in Latex format
Figures.zip: Fig 1: Chemdraw fileFig 2: csv + python codexyz coordinates and PyMolSee README file
smiles+code.zipSMILES strings for all moleculesPython code used to protonate + compute pKa from energiesSee README file
table3.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
