Add Smarts strings for creation of secondary and tertiary alcohols #320
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Codecov Report
@@ Coverage Diff @@
## master #320 +/- ##
=======================================
Coverage 84.78% 84.78%
=======================================
Files 14 14
Lines 1275 1275
=======================================
Hits 1081 1081
Misses 194 194 |
Codecov Report
@@ Coverage Diff @@
## master #320 +/- ##
=======================================
Coverage 84.78% 84.78%
=======================================
Files 14 14
Lines 1275 1275
=======================================
Hits 1081 1081
Misses 194 194 |
rmatsum836
approved these changes
Feb 27, 2020
mattwthompson
approved these changes
Feb 27, 2020
|
Resolved the merge conflict. If all the tests pass, I am ready to merge. |
justinGilmer
approved these changes
Mar 9, 2020
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PR Summary:
Added Smarts strings for creation of secondary and tertiary alcohols.
Added test gro and top files for t-butanol and isopropanol.
PR Checklist