17 Commits

Author SHA1 Message Date
Ricardo Rodriguez
92d5d2c657 Refactor to stop using iterator definitions in types.h (#9275)
* clean up iterator defs in types.h

* do not use auto for inline constexpr

* restore undef max,min

* restore types.h declarations
2026-05-21 19:19:38 +02:00
Greg Landrum
45bf58754a Cleanup some cmake dependencies (#3077)
* change minimal cmake version to a consistent 3.5

* progress towards a cleanup

* get the basic python deps working

* two more libs

* another round of changes
all tests pass at this point

* next round of changes
all tests pass at this point

* close to done
all tests pass

* very close

* almost done

* shift the RDBoost dependencies around a bit

* remove an extraneous python linkage
this is trying to get the mac builds working again

* Only link to python if it was built shared (#3091)

* change in response to review

Co-Authored-By: Ric <ricrogz@users.noreply.github.com>

* move that suppression of the maybe-uninitialized warning to BoostStartInclude.h

Co-authored-by: Brian Kelley <fustigator@gmail.com>
Co-authored-by: Ric <ricrogz@users.noreply.github.com>
2020-04-17 14:34:23 +02:00
Alain Vaucher
7795a425ff Further cmake improvements (#1515)
* New syntax to import Qt5 dependency in MolDraw2D

* In QTDemo, not necessary to import Qt explicitly because it is automatically imported through target MolDraw2D

* improve import of Cairo dependency

* Remove explicit linking of Cairo in C++ examples

* Use imported targets for Boost

* Using imported CMake targets for Eigen

* Use imported targets for Threads

* Simplify sample CMakeLists

* Remove duplication

* a couple small changes for travis

* typo

* update toolchain to trusty

* switch to requiring at least boost 1.56

* typo

* update boost dependency to pull in the build that has more libraries

* meaningless commit to trigger travis

* switch to ust libc++

* install libc++

* check abi

* try the other one; disable py27 for the moment to speed things up

* switch to c++11, that seems necessary with the conda boost builds at the moment

* re-enable python2.7
2017-08-07 15:49:08 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
ed8dd637e0 added 2011-08-15 03:38:32 +00:00
Greg Landrum
d67d7709a1 add a simple reaction example 2011-08-02 04:17:56 +00:00
Greg Landrum
b993f89afe remove the bjam-based build system 2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
d6987a67d4 update this 2010-02-09 04:32:15 +00:00
Greg Landrum
7f0c2c05fc remove lapack from the jamfiles 2009-10-31 06:09:20 +00:00
Greg Landrum
9cabf87374 remove vflib from Jamfiles
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +00:00
Greg Landrum
66b621aca6 minor cleanup 2008-08-17 14:33:30 +00:00
Greg Landrum
fc354b5618 add a couple examples 2008-08-17 14:30:41 +00:00
Greg Landrum
de146f7e28 add a couple additional demos 2008-05-17 14:54:14 +00:00
Greg Landrum
557c861af7 cleanup the comments 2008-04-12 14:57:57 +00:00
Greg Landrum
d3aea154ef switch everything over to dynamic linking in order to try and solve
the horrible cross-library exception handling mess on linux. This may well break things on windows, which
might want these things static. Regardless, even as it is, this should be considered experimental
2008-04-08 10:24:57 +00:00
Greg Landrum
634892ae06 added a sample 2008-03-30 14:50:34 +00:00