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#include "obtest.h"
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/phmodel.h>
#include <openbabel/elements.h>
#include <iostream>
#include <string>
#include <vector>
#include <algorithm>
using namespace std;
using namespace OpenBabel;
// PR #1831
void testMolToCdxmlConversion()
{
OBConversion conv;
OBMol mol;
conv.SetInFormat("mol");
conv.SetOutFormat("cdxml");
conv.SetOutputIndex(1);
conv.ReadFile(&mol, OBTestUtil::GetFilename("alanine.mol"));
std::string cdxmlFromMol = conv.WriteString(&mol, true);
std::string cdxmlTarget = OBTestUtil::ReadFileContent("alanine.cdxml");
OB_COMPARE(cdxmlFromMol, cdxmlTarget);
}
int conversiontest(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
switch(choice) {
case 1:
testMolToCdxmlConversion();
break;
//case N:
// YOUR_TEST_HERE();
// Remember to update CMakeLists.txt with the number of your test
// break;
default:
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
return 0;
}
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