GitHub - choderalab/SAMPL6-Reference-pKa-Calculations: Reference pKa calculations for the SAMPL6 pKa challenge

Name		Name	Last commit message	Last commit date
Latest commit History 62 Commits
Epik		Epik
Images		Images
Jaguar		Jaguar
.gitignore		.gitignore
Epik Jaguar titration curve.ipynb		Epik Jaguar titration curve.ipynb
Epik_macropKa_closest_pka.png		Epik_macropKa_closest_pka.png
Epik_macropKa_hungarian_pka.png		Epik_macropKa_hungarian_pka.png
Epik_macropKa_sequential_aligned_pka.png		Epik_macropKa_sequential_aligned_pka.png
Macro pKa mapping and correlation .ipynb		Macro pKa mapping and correlation .ipynb
charges_per_state.csv		charges_per_state.csv