pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity
8,476 Commits 44 Branches 202 Tags
master
Commit Graph

2 Commits

Author SHA1 Message Date
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
Riccardo Vianello
a62e126f1f avoid the multiple definition of rdkitVersion/boostVersion 2016-02-10 12:18:50 +01:00