https://github.com/becksteinlab/sampl7_logp_data

Supplementary Information for SAMPL7 Physical Properties challenge
https://github.com/becksteinlab/sampl7_logp_data

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Supplementary Information for SAMPL7 Physical Properties challenge

• Host: GitHub
• URL: https://github.com/becksteinlab/sampl7_logp_data
• Owner: Becksteinlab
• License: mit
• Created: 2021-03-25T06:15:32.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2022-08-05T15:28:31.000Z (almost 3 years ago)
• Last Synced: 2025-01-06T10:48:27.409Z (5 months ago)
• Language: Rich Text Format
• Size: 1.71 MB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# SAMPL7 logP data

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5059780.svg)](https://doi.org/10.5281/zenodo.5059780)

Supplementary Information for SAMPL7 Physical Properties challenge and the paper

_Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules._ Shujie Fan, Hristo Nedev,  Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein. _Journal of Computer-Aided Molecular Design_ 2021, doi: [10.1007/s10822-021-00407-4](https://doi.org/10.1007/s10822-021-00407-4)

All data are published under the open data MIT License. Please see the file [LICENSE](LICENSE) for details.