rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00

Files

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

test_data

Fix/github1262 (#1265 )

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

testExecs

initial import

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

Wrap

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00

CMakeLists.txt

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

MolTransforms.cpp

Fix/github1262 (#1265 )

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

MolTransforms.h

Fix/github1262 (#1265 )

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

ReadMe

initial import

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

test1.cpp

Fix/github1262 (#1265 )

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

test_list.py

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00

ReadMe

These are files for doing geometric transformations (rotation,
scaling, etc.) on molecules.