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

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