ensure the avalon tests pass on windows (note: this does require chan…

…ges to the avalon toolkit source)
rdkit · May 1, 2014 · b8586a7 · b8586a7
1 parent 88b3be8
commit b8586a7
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Showing 2 changed files with 2 additions and 5 deletions.
diff --git a/External/AvalonTools/AvalonTools.cpp b/External/AvalonTools/AvalonTools.cpp
@@ -170,8 +170,6 @@ namespace AvalonTools {
   unsigned int set2DCoords(ROMol &mol,bool clearConfs){
     struct reaccs_molecule_t *mp=molToReaccs(mol);
     struct reaccs_molecule_t *mp2=reaccsGetCoords(mp);
-    //std::cerr<<"----\n"<<MolToMolStr(mp2)<<"--------\n";
-
     TEST_ASSERT(mp2->n_atoms==mol.getNumAtoms());
 
     RDKit::Conformer *conf = new RDKit::Conformer(mol.getNumAtoms());
@@ -201,10 +199,10 @@ namespace AvalonTools {
     std::string res="";
     if(mp){
       struct reaccs_molecule_t *mp2=reaccsGetCoords(mp);
-      FreeMolecule(mp);
       Utils::LocaleSwitcher ls;
       char *molB = MolToMolStr(mp2);
       res=molB;
+      FreeMolecule(mp);
       FreeMolecule(mp2);
       MyFree(molB);
     } 

diff --git a/External/AvalonTools/test1.cpp b/External/AvalonTools/test1.cpp
@@ -58,11 +58,10 @@ void test1(){
 void test2(){
   BOOST_LOG(rdInfoLog) << "testing coordinate generation" << std::endl;
 
-#if 0
+#if 1
   {
     RWMol *m = SmilesToMol("c1cccnc1");
     TEST_ASSERT(m);
-
     unsigned int confId=AvalonTools::set2DCoords(*m);
     TEST_ASSERT(m->getNumConformers()==1);
     TEST_ASSERT(confId==0);