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5 Commits

Author SHA1 Message Date
Greg Landrum
da6cd73168 Run clang-format across everything (#7849) 
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
 2024-09-26 13:39:02 +02:00
Brian Kelley
c039400044 Fixes #6592 (#6593) 2023-08-19 08:20:06 +02:00
Greg Landrum
1f4584b2ca run clang_format (#5676) 2022-11-01 04:14:26 +01:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
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