Repository for constructing SAMPL6 pKa measurements manuscript.

pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.
Mehtap Işık, Dorothy Levorse, Ariën S. Rustenburg, Ikenna E. Ndukwe, Heather Wang, Xiao Wang, Mikhail Reibarkh, Gary E. Martin, Alexey A. Makarov, David L. Mobley, Timothy Rhodes, John D. Chodera. J Comput Aided Mol Des (2018) 32: 1117. https://doi.org/10.1007/s10822-018-0168-0