This repository contains scripts, data and figures to explore the science behind fragmenter
fragmenter-manuscript-figures/- scripts and data used for the final figures that made it into the first manuscript (https://chayast.github.io/frag-manuscript/).wbo-manuscript-figures/- scripts and data used for the final figures that made it into the second manuscript (https://chayast.github.io/wbo-man 6B75 uscript/) (WIP)combinatorial_fragmentation/- scripts and figures for generating the benchmark exhaustive fragmentation validation set forfragmenter(used for first manuscript).phenyl_benchmark/- scripts and figures for the phenyl set and biphenyl motivational example. This set explores how Wiber bond orders change with changes in chemical environment of remote substituents at least 2 bonds away. The set was initially inspired by the Hammet equation (used for second manuscript).
Most of these inspired better experiments that did end up in the paper.
bond_order_variance/- scripts and figures exploring Wiberg bond order variance, how it is conformational dependant and what that tells us about chemical environmentsconjugation/- scripts and figures exploring Wiberg bond order correlations w.r.t. conformation and how that can inform us on conjugated systems. Comparisons of different conjugation models.frag_opt/- optimization offragmenterby looking at different paths it can take when growing out a fragment