Greg Landrum b9e8ab4a53 Fix/github1262 (#1265) ...

* fix for calculation of prinicipal moments of inertia

* fix a typo
update expected values

* PMI and NPR tests working

* cleanup some of the other descriptors and tests

* Test against Moments.py descriptors

* add new tests from Brian

* remove some warnings

2017-02-05 08:35:34 +01:00

..

1oir_canon.mol

initial import

2006-05-06 22:20:08 +00:00

1oir.mol

initial import

2006-05-06 22:20:08 +00:00

3-cyclohexylpyridine.mol

- added getters/setters for bond lengths, angles, dihedrals

2013-10-15 11:59:08 +02:00

github1262_1.mol

Fix/github1262 (#1265)

2017-02-05 08:35:34 +01:00

github1262_2.mol

Fix/github1262 (#1265)

2017-02-05 08:35:34 +01:00

github1262_3.mol

Fix/github1262 (#1265)

2017-02-05 08:35:34 +01:00