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Version 0.6: Add logP challenge inputs/experimental results
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@davidlmobley davidlmobley released this 13 Oct 19:58
· 221 commits to master since this release
0.6.0
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This release includes changes previously pushed to master; essentially, it finalizes the physical properties challenge inputs, formats, submissions and experimental results. A later release will include the results of analysis.

Detailed changelog since 0.5.0 release:

  • Finalize physical property format (Sept. 1, 2020): Update submission formats to include some required fields that had previously been left out (e.g. participant name/organization, and whether submission is ranked). Changed required format for logP and permeability to better handle molecule ID/choice of tautomer.
  • Add SAMPL7 physical property submission links (Sept. 2, 2020)
  • Update physical property submission deadline to Oct. 8 (Sept. 28, 2020).
  • Update physical property instructions for pKa, logP to clarify (Sept. 30, 2020). Format still the same, but now clarified -- especially for the pKa challenge. We also now highly encourage submission of (optional) logD predictions for the logP challenge.
  • Added additional microstates for pKa challenge, from Bogdan Iorga (Sept. 30, 2020). Updated instructions to clarify that any states not included in pKa predictions will be assumed to be unpopulated (so participants can omit these states). Updated pKa instructions/template to allow optional submission of macro pKa values.
  • Note that experiments used specified chirality for certain physical property compounds, SM35, SM36 and SM37. So only the structures with specified chirality for these compounds should be used.
  • Add SAMPL7 physical properties experimental values (Oct. 10, 2020).
  • Add SAMPL7 physical properties submissions (Oct. 10, 2020)
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