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40 Commits

Author SHA1 Message Date
gedeck
e9af48ffd7 Issue1071/yapf (#1078) 
* Issue #1071: add yapf configuration file

* yapf formatting of Code directory

* yapf formatting of Contrib directory

* yapf formatting of Data directory

* yapf formatting of Docs directory

* yapf formatting of External directory

* yapf formatting of Projects directory

* yapf formatting of Regress directory

* yapf formatting of Scripts directory

* yapf formatting of Web directory

* yapf formatting of rdkit directory
 2016-09-23 04:58:46 +02:00
Paolo Tosco
5d3bb11488 Fix Inchi being hardcoded into PostgreSQL (#1009) 
* - this should fix the problem with "Inchi" being hardcoded into PostgreSQL

* - moved the InChI check code out of the main CMakeLists.txt
  into FindInchi.cmake
 2016-08-08 11:22:56 +02:00
Paolo Tosco
e642c46525 Made DistGeomHelpers test robust against small 3D coordinate variations (#961) 
* - made Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp and Code/GraphMol/DistGeomHelpers/Wrap/testDistGeom.py
  more robust against very small coordinate variations which may induce UFF energy variations in the 1-kcal/mol range.
  This was observed in a single case using the MinGW 32-bit g++ compiler. The check for identity of conformations
  between single- and multi-threaded runs is now complemented by a 3D coordinate MSD check

* - lowered the energy tolerance to 1.0 kcal/mol

* - added rdkitBuild string with compile-time information
- added runtime check in Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp
  and Code/GraphMol/DistGeomHelpers/Wrap/testDistGeom.py
  to use more lenient tolerances with MinGW compilers
 2016-06-28 20:11:31 +02:00
Paolo Tosco
31f2b33cbc - download URLs and MD5 checksums can now be overridden with CMake 
definitions
- InChI and AvalonTools README files were updated accordingly
 2016-02-28 07:49:45 +00:00
Paolo Tosco
8444ae2190 - added compatibility with CMake < 2.8.12 which lacks the DIRECTORY 
get_filename_component argument
 2016-02-27 22:47:18 +00:00
Paolo Tosco
4363a40489 - added a downloadAndCheckMD5() function which attempts to use CMake 
DOWNLOAD first, and if it fails it falls back to curl (Unix, OS X)
  or Powershell (Windows). The MD% sum is check with the nativa CMake
  command md5sum
 2016-02-27 22:15:46 +00:00
Andrew Dalke
6d66534743 removed bare except statements 2015-09-07 13:27:14 +02:00
Greg Landrum
9e8c4b24ba Merge pull request #412 from rdkit/new_drawing_Jan2015 
New C++ drawing code
 2015-01-20 02:37:03 -05:00
Brian Kelley
626f8b522d RDKit learns how to compute code coverage for tests 
To use code coverage:

cmake -DCMAKE_BUILD_TYPE=Debug \
      -DRDK_USE_FLEXBISON=ON \
      -DRDK_TEST_COVERAGE=ON \
      <path to rdkit source tree>

make install
make RDKit_coverage

Note, when making RDKit_coverage, your python paths, (DY)LD_LIBRARY paths must be
set up correctly.  If any of the tests fail, the coverage generator will most
likely fail and certainly will not be complete.

Here is an example from my OSX Box (note, I set the install directory to rdkit_build via)
cmake -DCMAKE_INSTALL_PREFIX=`pwd`/rdkit_build \
    ...

RDBASE=<path to rdkit source>  DYLD_LIBRARY_PATH=`pwd`/rdkit_build/lib \
 PYTHONPATH=`pwd`/rdkit_build/lib/python2.7/site-packages \
 make RDKit_coverage

open coverage/index.html in a browser
 2015-01-15 11:53:27 -05:00
Greg Landrum
a65570b344 this now builds as part of the base RDKit 2015-01-05 19:02:51 +01:00
David Hall
49138316b6 use print function in FindNumpy.cmake for python3 compatibility 2014-11-07 13:43:46 -05:00
Riccardo Vianello
b1d8707c13 support running tests when building inside the source tree on windows 2014-04-12 15:24:29 +02:00
Greg Landrum
a53cb2c9e6 Fixes #185 2014-01-01 08:18:17 +01:00
Greg Landrum
e6360e62ca update build system for windows 2013-04-18 02:33:41 +00:00
Greg Landrum
e566afff2f merge in Riccardo Vianello's changes to make it easier to build c++ programs using the RDKit with cmake 2011-08-07 16:34:42 +00:00
Eddie Cao
fe75f9a5dc fix system inchi detection; system inchi takes precedence over local one 2011-07-12 00:16:28 +00:00
Greg Landrum
db63eca04c work to get the inchi code working with a pre-installed inchi library 2011-07-09 06:21:08 +00:00
Greg Landrum
aa20e5eb68 start adding support for cpack; update copyright in license.txt 2011-05-09 03:39:40 +00:00
Greg Landrum
4ba2430aa5 allow the installation of _static libs to be skipped 2011-01-13 04:12:07 +00:00
Greg Landrum
2353d55b68 add static libraries for mac and linux; 
use those for the SWIG wrappers.
this configuration needs work before it will work on windows
 2010-10-06 07:24:33 +00:00
Greg Landrum
78c28df146 version name reordering 2010-09-29 04:08:09 +00:00
Greg Landrum
bbe21ad0b6 get this building on the mac 2010-09-19 15:04:06 +00:00
Greg Landrum
7d5e4fe99c remove version numbers from windows libraries 2010-09-08 04:11:26 +00:00
Greg Landrum
cb6cdb99b3 merge in a set of changes from Riccardo V. to install .h files as well; 
this needs more testing.
 2010-09-04 14:07:22 +00:00
Greg Landrum
25bef823af merge in changes allowing in-source builds to work from Riccardo V. 2010-08-10 04:20:14 +00:00
Greg Landrum
0b88b9e674 allow in-source installs again 2010-08-03 04:22:04 +00:00
Greg Landrum
415693d1af next round of mods from Riccardo V. 2010-08-02 19:15:32 +00:00
Greg Landrum
7dcb56d868 merge in changes from Gianluca Sforna 2010-07-12 04:12:39 +00:00
Greg Landrum
3958bd59a9 make sure libs get installed on windows too 2010-07-02 03:40:25 +00:00
Greg Landrum
a9a5929150 switch this to always build in shared mode 2010-06-09 04:18:08 +00:00
Greg Landrum
e2c6545570 switch RDGeneral to a shared build; copy static libs to $RDBASE/lib 2010-02-07 05:46:20 +00:00
Greg Landrum
5f367c0e9b tests run on windows now; still need to test this form on linux 2010-01-27 17:05:12 +00:00
Greg Landrum
50df007833 fix this when python is being used 2010-01-22 14:30:16 +00:00
Greg Landrum
9727cffa61 make python wrappers and tests optional 2010-01-22 11:22:58 +00:00
Greg Landrum
e1a55230d9 remove lapack stuff from cmake build system 2009-11-01 11:01:24 +00:00
Greg Landrum
059158e915 works on linux 2009-10-03 12:08:04 +00:00
Greg Landrum
53485592ca builds on windows with visual studio; need to pass back to linux now 2009-10-01 13:35:48 +00:00
Greg Landrum
6caabd787e move these changes over to the windows side and try again there 2009-10-01 08:24:43 +00:00
Greg Landrum
1ec5a0a039 builds on darwin; all tests except testGrid pass 2009-09-28 14:07:28 +00:00
Greg Landrum
76297b0fff builds and passes tests on linux 2009-09-28 11:02:18 +00:00