Commit Graph

8 Commits

Author SHA1 Message Date
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
gedeck
0845573a45 Script PythonFormat uses yapf to check the formatting of Python files 2016-10-29 17:13:13 -04:00
gedeck
4ecbad332c yapf formatting of recent changes to Python code in rdkit and Code 2016-10-24 11:57:08 -04:00
Greg Landrum
4f2ec84e7b Add some 3D molecular descriptors (#1084)
* update .gitignore

* foundation for 3D descriptors
move PBF into core

* cleanup work

* a bit more cleanup

* move the principal moments calc to MolTransforms

* cleanup

* cleanups

* add caching of the principal moments and values

* do not include the 3D descriptors in MolDescriptors.h

* the properties are computed

* add PMI descriptors and tests

* add tests for NPR descriptors

* return 0 when the largest PMI is zero

* PMI edge case tests

* NPR edge case tests

* PBF edge case tests

* PBF edge case tests

* more edge cases

* add a few more 3d descriptors

* add defns to docs

* tests for the new descriptors

* add versions to new descriptors

* add 3d descriptors to python wrapper

* add eigen support to the travis build

* try to get non-windows builds working

* remove computeCovarianceMatrix() from java wrapper

* make pmi property names "private"
2016-10-10 08:34:08 -04:00
Greg Landrum
b9a78bb607 Fixes #351 2014-10-14 01:20:42 +02:00
Sereina Riniker
f7d03bfa01 implementation of USRCAT descriptor added 2013-08-22 14:56:00 +02:00
Sereina Riniker
8a5edebfaf c++ implementation of USR descriptor added 2013-08-21 16:07:22 +02:00
Greg Landrum
a39400242d add some ring count descriptors 2013-02-15 06:21:08 +00:00