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Amber and OpenEye WBO benchmark comparison #13

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Amber and OpenEye WBO benchmark comparison #13

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59742ae
Initial amber openeye wbo comparison scripts
danieljcabrera Jan 21, 2021
814a440
QCA dataset generation and first attempt at comparison
danieljcabrera Jan 28, 2021
d43fa7a
Renamed initial upload
danieljcabrera Jan 28, 2021
ccf3123
WBO Benchmark for the OpenFF Substituted Phenyl Set 1 dataset
danieljcabrera Feb 2, 2021
9bed710
Test to see the difference between OpenFF WBO calc and OpenEye wbo calc
danieljcabrera Feb 4, 2021
90a215d
Added requirements
danieljcabrera Feb 4, 2021
a1aa9b9
Corrections to WBO calculation for the different toolkits
danieljcabrera Feb 9, 2021
f0e41fc
Added smiles strings to figures
danieljcabrera Feb 11, 2021
2bd4ced
Updated experiment to include scatterplot visualization
danieljcabrera Feb 17, 2021
2611d6f
Restructuring of results directories
danieljcabrera Feb 18, 2021
3ac3c45
Edits to restructured directories
danieljcabrera Feb 18, 2021
dc7e374
Updated requirements
danieljcabrera Feb 18, 2021
bd48ca7
Added interactive plot for benchmark visualization
danieljcabrera Feb 18, 2021
1e54aa6
Edit to make scatterplot overlay the graph lines
danieljcabrera Feb 18, 2021
c6d3ca7
Updated scripts to run benchmark on all datasets
danieljcabrera Feb 25, 2021
ebd3caa
Generated data for all datasets possible
danieljcabrera Mar 4, 2021
53114c3
Created visualization with all datasets
danieljcabrera Mar 11, 2021
d75e9c9
Added bond highlighting for interactive plots
danieljcabrera Apr 22, 2021
c1215dd
Fixed legend to include all datasets
danieljcabrera Apr 22, 2021
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/All_Datasets_interactive.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/FragmentStabilityBenchmark.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/Fragmenterpaper.html
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85 changes: 85 additions & 0 deletions ...peneye_wbo_comparison/QCA_WBO_interactiveplot/OpenFF-benchmark-ligand-fragments-v1.0.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFAmideTorsionSetv1.0.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFDANCE1eMoleculest142v1.0.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFFragmenterValidation1.0.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFFullTorsionDriveBenchmark1.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFGen2TorsionSet1Roche.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFGen2TorsionSet1Roche2.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFGen2TorsionSet2Coverage.html
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85 changes: 85 additions & 0 deletions amber_openeye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFGen2TorsionSet2Coverage2.html
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85 changes: 85 additions & 0 deletions ...peneye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFGen2TorsionSet3PfizerDiscrepancy.html
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85 changes: 85 additions & 0 deletions ...eneye_wbo_comparison/QCA_WBO_interactiveplot/OpenFFGen2TorsionSet3PfizerDiscrepancy2.html
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