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rdkit/External
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Greg Landrum fcdf086ee5 A couple additions to the extended Hueckel integration (#2955) 
* add reference input/output files for yaehmop

* orbital energies, overlap matrix, and hamiltonian on the C++ side

* add the python wrappers for the new functions
2020-02-24 10:32:02 +01:00
..
AvalonTools
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
catch
fix a problem caused by #2327 with local catch2 installs
2019-03-08 15:34:51 +01:00
CoordGen
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
FreeSASA
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
INCHI-API
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
pymol/modules/pymol
Tidy Up (#2834)
2019-12-18 16:44:55 +01:00
RingFamilies
Remove bogus URFLib library (#2900)
2020-01-28 08:52:58 -05:00
YAeHMOP
A couple additions to the extended Hueckel integration (#2955)
2020-02-24 10:32:02 +01:00
CMakeLists.txt
Integrate Unique Ring Families from RingDecomposerLib (#2558)
2019-07-30 06:41:55 -04:00