4 Commits

Author SHA1 Message Date
Paolo Tosco
3d5a3f2af1 - wrap types that are otherwise not accessible from SWIG wrappers (#6110)
- remove redundant Point2D_Vect definition (laready defined elsewhere)
- blacklist getPositions() whose return type is not accessible from SWIG

Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
2023-02-20 12:44:24 +01:00
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
e2d9ed51b3 add svn props 2011-07-01 04:43:39 +00:00
Greg Landrum
7e3c70f71a missed some files on the commit 2011-04-08 02:46:35 +00:00