SI for Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methods
收藏NIAID Data Ecosystem2026-03-09 收录
数据链接：
官方服务：
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
