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Commits on Oct 15, 2020

• Update pKa challenge analysis according to sampl6-physicochemical-properties repository.

  MehtapIsik

  committed
  dfb327b

Commits on Jun 24, 2020

• Update publications section of logP challenge README.

  MehtapIsik

  authored
  b2fd698

Commits on Jan 29, 2020

• Update logP challenge README with publications.

  MehtapIsik

  authored
  ae4a414

Commits on Jan 17, 2020

• Merge pull request samplchallenges#98 from samplchallenges/logP_analysis7

  Show description for ab54622
  MehtapIsik

  authored
  ab54622

• Update analysis of logP predictions of extra molecules

  MehtapIsik

  committed
  1010ad6

• Update wet-SMIRNOFF-tip3p and wet-GAFF-tip3p submission files for extra molecules (EXT02 and EXT05).

  MehtapIsik

  committed
  fd15be5

• Remove problematic physical reference calculations for extra molecules (trial1 issue).

  MehtapIsik

  committed
  33fbe97

Commits on Jan 9, 2020

• Merge pull request samplchallenges#97 from samplchallenges/logP_analysis6

  Show description for ef89228
  MehtapIsik

  authored
  ef89228

• Remove the old analysis directory

  MehtapIsik

  committed
  b9735a3

• Update submission files of physical reference calculations in predictions directory.

  MehtapIsik

  committed
  9f6cc51

• Update analysis_of_extra_molecules with the new reference calculations.

  MehtapIsik

  committed
  ae5fcc8

• Update analysis_with_reassigned_categories with new reference submissions.

  MehtapIsik

  committed
  15747e5

Commits on Nov 26, 2019

• Update README.md

  andrrizzi

  authored
  2b55fe5

Commits on Oct 18, 2019

• Merge pull request samplchallenges#95 from samplchallenges/logP_analysis5

  Show description for 129ad33
  MehtapIsik

  authored
  129ad33

Commits on Oct 17, 2019

• Add ridge plot for error distribution of extra molecules.

  MehtapIsik

  committed
  8a5ac65

• Add method category comparison table based on summary statistics.

  MehtapIsik

  committed
  c322b7b

• Update main README/Changes not yet in a release section.

  MehtapIsik

  authored
  575c9b9

• Correction to logP/analysis/README.md

  MehtapIsik

  authored
  938e0fa

• Update logP/analysis_with_reassigned_categories/README.md

  MehtapIsik

  authored
  fb2186f

• Rerun analysis with full number of bootstrap samples.

  MehtapIsik

  committed
  e547727

Commits on Oct 16, 2019

• Change color palette to a colorfriendly one: zesty.

  MehtapIsik

  committed
  93de99a

• Add ridge plots of error distributions of each molecule.

  MehtapIsik

  committed
  2ac62d5

Commits on Oct 15, 2019

• Add null submission (logP = 2.66)

  MehtapIsik

  committed
  f13b276

• Adjust barplot figure size and fonts.

  MehtapIsik

  committed
  d594e42

• Run for all methods.

  MehtapIsik

  committed
  d2a6d92

Commits on Oct 14, 2019

• Add performance comparison plots for physical methods colored by QM vs MM.

  MehtapIsik

  committed
  4064ad9

• Add R-squared vs method plots.

  MehtapIsik

  committed
  40f2492

• Correction to logP_analysis.py for evaluation statistics plots of each category.

  MehtapIsik

  committed
  951c2ca

• Correct logP_analysis.py so that it also runs for withrefs section.

  MehtapIsik

  committed
  fc4c3b9

• Adopt logP_analysis2.py for reassigned categories.

  MehtapIsik

  committed
  461332e

• Adopt logP_analysis.py for analysis_with_reassigned_categories.

  MehtapIsik

  committed
  e81d5da

• Add logP challenge method map with reassigned method categories.

  MehtapIsik

  committed
  6b4bb20

Commits on Oct 5, 2019

• Merge pull request samplchallenges#94 from samplchallenges/remove-idea

  Show description for 18620cc
  andrrizzi

  authored
  18620cc

Commits on Oct 4, 2019

• Update color GROMACS/EE-fullequil

  andrrizzi

  committed
  4a83621

• Change color GROMACS/EE-fullequil trajectory

  andrrizzi

  authored
  ba8beef

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