SI for Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods
收藏Figshare2016-11-02 更新2026-04-08 收录
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https://figshare.com/articles/dataset/SI_for_Prediction_of_pKa_values_for_drug-like_molecules_using_semiempirical_quantum_chemical_methods/4141617/1
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资源简介：
<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>
创建时间：
2016-11-02
