Force field fitting analysis utilities
Reads a CSV of QCArchive ID, value pairs; the original dataset JSON file; and an OpenFF force field, and prints the average value associated with each parameter to stdout. For example, with a DDE CSV file like:
,difference
36975451,2.864108483288476
36975452,-1.4599060830660164
36975453,0.7420562822326104
36975454,0.9236563755133034
36975455,2.4673481402655852
36975456,-3.397400659203896
36991787,-0.3981073050663806
the output might look something like
t100,0.66524352
t153,-0.08753583
t154,-0.50895293
t27,0.18993057
t141a,-0.05254415
t2,0.03755778
with an invocation like
ffblame dde.csv industry.json openff-2.1.0.offxml