Greg Landrum fb2c546948 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

2017-01-22 05:49:52 +01:00

..

aid466.trunc.sdf

Fixes #351

2014-10-14 01:20:42 +02:00

cyclohexane.mol

implementation of USRCAT descriptor added

2013-08-22 14:56:00 +02:00

linear_2atom.mol

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

linear.mol

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

PBF_egfr.out

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

PBF_egfr.sdf

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

planar_3atom.mol

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

planar.mol

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

PMI_egfr.out

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

pmi.py

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

pmi.sdf

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00