Tree generation improvements #1848
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mliu49
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Dec 12, 2019
rmgpy/data/kinetics/family.py
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| @@ -3798,11 +3798,15 @@ def fix_labels_mol(mol, root_labels): | |||
| if estimate_thermo: | |||
| for j, react in enumerate(r.item.reactants): | |||
| if rxns[i].reactants[j].thermo is None: | |||
| rxns[i].reactants[j].thermo = tdb.get_thermo_data(react) | |||
| therm_spc = deepcopy(rxns[i].reactants[j]) | |||
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Does it matter if you use react or rxns[i].reactants[j]? If not, could you just loop over rxns[i].reactants?
Codecov Report
@@ Coverage Diff @@
## master #1848 +/- ##
==========================================
- Coverage 44.23% 44.22% -0.01%
==========================================
Files 83 83
Lines 21539 21547 +8
Branches 5645 5646 +1
==========================================
+ Hits 9527 9530 +3
+ Misses 10956 10946 -10
- Partials 1056 1071 +15
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mliu49
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Dec 14, 2019
This was referenced Dec 16, 2019
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Generate resonance structures before calculating thermo for tree generation training sets and add SABIC_aromatics to the thermo libraries used during tree generation.