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Release_2016_09
rdkit/Code/GraphMol/Descriptors/test_data
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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
..
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)
2017-02-05 08:35:34 +01:00
pmi.py
Fix/github1262 (#1265)
2017-02-05 08:35:34 +01:00
pmi.sdf
Fix/github1262 (#1265)
2017-02-05 08:35:34 +01:00