GitHub - origamimantis/wbointerpolation: Analysis scripts for the development of wiberg bond order interpolated parameters in the Open Force Field.

#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

Name		Name	Last commit message	Last commit date
Latest commit History 70 Commits
FF_1.2.1		FF_1.2.1
FF_1.3.0-tig		FF_1.3.0-tig
FF_1.3.0		FF_1.3.0
benchmarking_ez		benchmarking_ez
by_molecule_fits		by_molecule_fits
datasets		datasets
large_discrepancy_analysis		large_discrepancy_analysis
residuals_calc		residuals_calc
Analyze_WBO_Torsion.ipynb		Analyze_WBO_Torsion.ipynb
LICENSE		LICENSE
README.md		README.md
TD_datasets		TD_datasets
biphenyl_mm_energy.ipynb		biphenyl_mm_energy.ipynb
compare_forcefields.ipynb		compare_forcefields.ipynb
energy_eval.py		energy_eval.py
interactive_plotting.ipynb		interactive_plotting.ipynb
label_mol.py		label_mol.py
lim_mobley_parsley_benchmark.smi		lim_mobley_parsley_benchmark.smi
load_torsiondrive_dataset.ipynb		load_torsiondrive_dataset.ipynb
openff-1.3.0-tig.offxml		openff-1.3.0-tig.offxml
openff_unconstrained-1.2.1.offxml		openff_unconstrained-1.2.1.offxml
openff_unconstrained-1.3.0.offxml		openff_unconstrained-1.3.0.offxml
quantify_steric_effects.ipynb		quantify_steric_effects.ipynb
residuals_notebook.ipynb		residuals_notebook.ipynb
residuals_wrt_qm_for_forcefields-outputs-cleared.ipynb		residuals_wrt_qm_for_forcefields-outputs-cleared.ipynb
smarts_torsions.py		smarts_torsions.py
steric_effects_in_targets.ipynb		steric_effects_in_targets.ipynb
torsion_analysis.py		torsion_analysis.py
torsion_params_dataset_coverage.ipynb		torsion_params_dataset_coverage.ipynb
wbo_rowley_issues.ipynb		wbo_rowley_issues.ipynb

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