Brian Kelley 96353c3a8b Add BCUT 2D descriptors (#2957) ...

* [WIP] Add BCUT 2D descriptors

* Use the standard RDKit license

* Add Check for EIGEN3

* Add vector param, fix some formatting, remove debug print

* Add make_burden function, optimize symmetric eigenvalues

* Add some tests, finalize API

* Make the python API return tuples

* Updates docs

* Remove unused variable

* Fixed up C++ tests

* Remove std::pair wrapper, don't build BCUT when missing EIGEN

* Add bigger test case for BCUTs

* Accidentally removed the wrong code

2020-02-23 16:09:36 +01:00

3.9 KiB

Raw Blame History

View Raw