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

..

Wrap

Made DistGeomHelpers test robust against small 3D coordinate variations (#961)

2016-06-28 20:11:31 +02:00

CMakeLists.txt

Adds translate_invariant_error for better python exceptions

2016-01-21 12:22:44 -05:00

import_array.h

require numpy 1.7, not 1.8

2015-12-01 04:39:28 +01:00

iterator_next.h

first pass, using google style

2015-11-14 14:58:11 +01:00

list_indexing_suite.hpp

Adds automatic warning suppressions to boost python

2015-10-18 13:33:10 -04:00

pyint_api.h

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

PySequenceHolder.h

Fixes return type of operator[] (fails on later clangs)

2016-01-16 10:53:50 -05:00

python_streambuf.h

first pass, using google style

2015-11-14 14:58:11 +01:00

python.h

Adds automatic warning suppressions to boost python

2015-10-18 13:33:10 -04:00

Wrap.cpp

Uses toUserString (versioning and build system filename removal)

2016-01-21 12:22:44 -05:00

Wrap.h

rename rdk_unique_ptr to rdk_auto_ptr

2016-02-13 14:58:35 +01:00