Add smiles string conversion using pybel backend #1056
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Codecov ReportBase: 90.53% // Head: 88.66% // Decreases project coverage by
Additional details and impacted files@@ Coverage Diff @@
## main #1056 +/- ##
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- Coverage 90.53% 88.66% -1.88%
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Files 60 60
Lines 8421 8423 +2
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- Hits 7624 7468 -156
- Misses 797 955 +158
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bc118
requested changes
Oct 25, 2022
bc118
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Oct 25, 2022
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So the issue with the bleeding test has to do with the python version specified. When updating the env with specs from foyer/gmso env.yml, the python version got updated to python 3.10. The fixes would need to be applied on gmso/foyer sides, by adding an upper constraint for python version |
thangckt
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Oct 31, 2022
Add smiles string conversion using pybel backend (mosdef-hub#1056)
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PR Summary:
A quick path to go from mbuild compound to smiles string through openbabel. I am using openbabel to guess the bond orders of the resulted molecule and output a smile string. This can be a temp solution before we can have our own smiles string writer. Pending unit tests.
PR Checklist