Closed chrisjonesBSU closed 3 years ago
Merging #55 (763b7b5) into master (d997cfe) will increase coverage by
0.80%
. The diff coverage is60.00%
.
@@ Coverage Diff @@
## master #55 +/- ##
==========================================
+ Coverage 93.95% 94.75% +0.80%
==========================================
Files 6 6
Lines 480 477 -3
==========================================
+ Hits 451 452 +1
+ Misses 29 25 -4
Impacted Files | Coverage Δ | |
---|---|---|
uli_init/system.py | 94.16% <60.00%> (+1.47%) |
:arrow_up: |
I tested this out with peek, pekk at different combinations of para and meta and it builds the molecules correctly.
I've noticed some issues with using the SMILES stricks to generate the monomers each time. I'm not exactly sure if it was caused by the change to RDkit in mbuild, of if the SMILES strings need tweaking, but I'm adding mol2 files for PEKK and PEEK (para and meta) as well as updated .JSON files that work with the .mol2 files. This should be more reproducible.