WBO manuscript with Chaya task list

Have a meeting with David and John to have talk about authorship
PR for Jessica Maat as author
Remove Josh Fass from author
Figure 1 update the molecular mechanics (MM in QCA)
WBO versus MBO check with Josh Horton if he’s done additional work
Figure 7 consider moving to the main text from the SI
Put the trivalent nitrogen figure into the supplementary
conformations/chemical environment figure and standard deviation
2.4 write out main point “Make sure WBO can use to interpolate torsion parameters”

Tasks for Jessica:

Add slope intercept and errors for the interpolated parameter torsion barrier versus WBO plot Jessica Maat (Deactivated) Part A
Table SMIRKS patters for the torsion types force constant, r² and 95% CI
Second figure: 9 subplots, represent one molecule per cluster
Table for the interpolated parameters - slopes, intercept (maybe), error
Table for the interpolated force constant for all of the molecules (in SI)
Evaluation of how good the MM fits are
Part B. MM versus QM for a few molecules, example from figure A, and one or two more molecules
SI Include all molecules of MM versus QM in the
SI Table of r² and 95% CI and force constants
Write detailed outline of the section 2.4
Add figures with captions
Inkscape for .svg files, open source illustrator, or powerpoint, or keynote
Compile the paper with Manubot

Table smarts patterns for the torsion types for the substituted phenyl rings

Statistics of the fits, RMSE

Trend line for the molecules

QM, MM and final MM. 3x3 matrix

perform fitting experiment with only substituted phenyl dataset