Some improvements for analysis and speedup

[wiederm]

Description

Provide a brief description of the PR's purpose here.

Todos

• [x] Add sanity checks for plotting (don't plot nan's)
• [x] Improve diagnostics for plots that take too long
• [x] generate multiple conformations, add option to select a conformation
• [x] add visualization of mols

Status

• [x] Ready to go

[codecov-commenter]

Codecov Report

Merging #9 (a46bdf0) into main (a869477) will decrease coverage by 8.72%. The diff coverage is 15.51%.