Amber and OpenEye WBO benchmark comparison#13

Open

danieljcabrera wants to merge 19 commits intomainfrom

amber_openeye_wbo

Commits on Jan 21, 2021

Initial amber openeye wbo comparison scripts
danieljcabrera
committed

Commits on Jan 28, 2021

Commits on Feb 2, 2021

WBO Benchmark for the OpenFF Substituted Phenyl Set 1 dataset
danieljcabrera
committed

Commits on Feb 4, 2021

Commits on Feb 9, 2021

Corrections to WBO calculation for the different toolkits
danieljcabrera
committed

Commits on Feb 11, 2021

Added smiles strings to figures
danieljcabrera
committed

Commits on Feb 17, 2021

Updated experiment to include scatterplot visualization
danieljcabrera
committed

Commits on Feb 25, 2021

Updated scripts to run benchmark on all datasets
danieljcabrera
committed

Commits on Mar 4, 2021

Generated data for all datasets possible
danieljcabrera
committed

Commits on Mar 11, 2021

Created visualization with all datasets
danieljcabrera
committed

Commits on Apr 22, 2021