#wbointerpolation Analysis scripts for the development of wiberg bond order interpolated parameters in the OpenForceField.
torsion_analysis.py contains
- torsion_barrier_for_molecule
- checkTorsion
- makeOEB
- compute_r_ci
- oeb2oemol
- genPlots
- genData
- visualize_wbo_correlation_compare
- plot_tid_for_datasets
smarts_torsions.py contains
- get_torsiondrives_matching_smarts
- get_assigned_torsion_param
Analyze_WBO_Torsion.ipynb is a jupyter notebook making use of above functions to cache datasets locally and plot wbo versus torsion barriers
interactive_plotting.ipynb is a jupyter notebook using plotly and dash to drag and select data, and view the chemical structures. Inspired from Pal Walters' blogpost