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rdkit/External/YAeHMOP/test_data
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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
..
benzene.b
A couple additions to the extended Hueckel integration (#2955)
2020-02-24 10:32:02 +01:00
benzene.b.out
A couple additions to the extended Hueckel integration (#2955)
2020-02-24 10:32:02 +01:00
benzene.mol
WIP: optional integration with YAeHMOP (#2335)
2019-03-24 08:07:50 +01:00
methanol.mol
WIP: optional integration with YAeHMOP (#2335)
2019-03-24 08:07:50 +01:00
phenol.mol
WIP: optional integration with YAeHMOP (#2335)
2019-03-24 08:07:50 +01:00