Add ICRMSD.to_csv

[mattwthompson]

The only quirk I intentionally introduced is that the dataframe has NaNs for internal coordinate RMSD types that are not present in the molecule, i.e. a molecule without impropers will be some sort of NaN in memory and an empty column (for that row) in the CSV file

In [1]: from ibstore import MoleculeStore

In [2]: store = MoleculeStore("ibstore/_tests/data/ch.sqlite")

In [3]: store.get_internal_coordinate_rmsd("openff-2.1.0.offxml").to_csv("tmp.cs
   ...: v")

In [4]: !head tmp.csv
,Bond,Angle,Dihedral,Improper
37016993,0.006765353215413105,0.5562185080355656,1.6377223353487484,8.741271028611663e-05
37016854,0.007502142167449161,0.6192872461761049,1.038979039777575,
37016855,0.006833667914207529,0.8319266771498063,1.4919597214037241,
37016856,0.006833011342923914,0.8318419685070038,1.4898176624291597,
37016857,0.0058978815367170135,0.7836030843583247,1.538729375185381,
37016858,0.005898499199221772,0.7837631466083518,1.5462489136810058,
37016859,0.006037055028578897,1.010201068668402,1.161957731826734,
37017102,0.014862708012371406,1.0988051313006353,5.569310966093644e-12,3.4567739785894855e-12
37016810,0.006073102260928175,0.7018525923781802,2.3447115578558857,0.1276783057425198

[codecov-commenter]

Codecov Report

Merging #18 (c70ff42) into main (de80859) will increase coverage by 3.34%.
The diff coverage is 93.61%.

Additional details and impacted files