CITATION.cff

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Abarbanel"
  given-names: "Omri"
  orcid: "https://orcid.org/0000-0003-2299-4176"
- family-names: "Hutchison"
  given-names: "Groffrey"
  orcid: "https://orcid.org/0000-0002-1757-1980"
title: "QupKake: Integrating Machine Learning and Quantum Chemistry for micro-pKa Predictions"
url: "https://github.com/Shualdon/QupKake"
preferred-citation:
  type: article
  authors:
  - family-names: "Abarbanel"
    given-names: "Omri"
    orcid: "https://orcid.org/0000-0003-2299-4176"
  - family-names: "Hutchison"
    given-names: "Groffrey"
    orcid: "https://orcid.org/0000-0002-1757-1980"
  doi: "10.26434/chemrxiv-2023-gxplb"
  journal: "ChemRxiv"
  publisher: "Cambridge Open Engage", 
  title: "QupKake: Integrating Machine Learning and Quantum Chemistry for micro-pKa Predictions"
  year: 2023