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#include "obtest.h"
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/generic.h>
#include <iostream>
#include <vector>
#include <algorithm>
using std::cout;
using std::endl;
using namespace OpenBabel;
/**
* Check if writing the molecule from orig_smiles using frag_atoms results in ref_smiles.
*/
void test_smiles_fragment(const std::string &orig_smiles, const std::string &frag_atoms,
const std::string &ref_smiles)
{
OBMol mol;
OBConversion conv;
conv.SetInFormat("smi");
conv.SetOutFormat("can");
mol.Clear();
OB_REQUIRE( conv.ReadString(&mol, orig_smiles) );
OBPairData *pd = new OBPairData;
pd->SetAttribute("SMILES_Fragment");
pd->SetValue(frag_atoms);
mol.SetData(pd);
std::string smiles = conv.WriteString(&mol, true);
OB_COMPARE(smiles, ref_smiles);
}
int canonfragmenttest(int argc, char *argv[])
{
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
test_smiles_fragment("c1ccccc1CC", "1 2 3 4 5 6", "c1ccccc1");
test_smiles_fragment("CCc1cc(C)ccc1CC", "3 4 5 7 8 9", "c1ccccc1");
test_smiles_fragment("CC.c1ccccc1.CC", "1 2 3 4 5 6 7 8", "c1ccccc1.CC");
test_smiles_fragment("CC.c1ccccc1.CC", "3 4 5 6 7 8 9 10", "c1ccccc1.CC");
test_smiles_fragment("[nH]1cccc1.c1ccccc1", "1 2 3 4 5", "c1ccc[nH]1");
test_smiles_fragment("[nH]1cccc1.c1ccccc1", "6 7 8 9 10 11", "c1ccccc1");
return 0;
}
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