Define set_rdkit_ring_dihedrals and make test
#767
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #767 +/- ##
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+ Coverage 74.09% 74.12% +0.03%
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Files 101 101
Lines 28005 28038 +33
Branches 5860 5863 +3
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+ Hits 20751 20784 +33
Misses 5786 5786
Partials 1468 1468
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This PR introduces a new helper function,
set_rdkit_ring_dihedrals, to theconverter.pymodule. This function allows for setting dihedral angles in a ring structure using RDKit, facilitating the manipulation of molecular conformations.