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Add host-guest data, correct some SMILES
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@davidlmobley davidlmobley released this 28 Nov 01:04
· 564 commits to master since this release
0.4.1
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Learn about vigilant mode.

This release incorporates various changes made to master previously, including:

  • (11/2/19, PHIP2) Fix misformatted SMILES line on line 620 of fragments_screened.csv for PHIP2 screening challenge.
  • (11/11/19, PHIP2) Fix an incorrect SMILES for fragment F62 in the PHIP2 screening challenge.
  • (11/12/19, PHIP2) Add participation instructions and submission format for PHIP2 virtual screening component (Stage 1).
  • (11/15/19, host-guest) Add TrimerTrip and cyclodextrin experimental binding data (first draft). Update Gibb data with additional precision/correct rounding errors.
  • (11/18/19, host-guest) Fix typo in one of values, for MGLab_36-g2
  • (11/25/19, protein-ligand): Add submission link for protein-ligand virtual screening challenge at http://sampl-submission.us-west-1.elasticbeanstalk.com/submit
  • (11/27/19, protein-ligand): Clarify some aspects of instructions and submission deadline.

The largest changes are that:

  1. Host-guest experimental values are now provided
  2. The protein-ligand Stage 1 challenge submission information and SMILES are available/correct (though the SMILES were available at an earlier date, this release formalizes them).
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