jmaat / fragmenter_data

Data for fragmenter

Data for the development of fragmenter

This repository contains scripts, data and figures to explore the science behind fragmenter

Manifest

• 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-manuscript/) (WIP)
• combinatorial_fragmentation/ - scripts and figures for generating the benchmark exhaustive fragmentation validation set for fragmenter (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).

Other folders containing scripts and analysis that did not make it into the paper.

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 environments
• conjugation/- 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 of fragmenter by looking at different paths it can take when growing out a fragment