Hi, I have been unable to run a program correctly. I need the program to
take a molecule from a SMILES string a perform a substructure search on it.
I get the following error: "Access violation reading location 0x0081ffff". I
am not sure if the problem was on the installation of the libraries or it's
on the code. The program compiles properly, this is the code (it is taken
from the examples):
#include "stdafx.h"
#include <stdio.h>
#include <openbabel/parsmart.h>
#include <openbabel/mol.h>
#include <openbabel/atom.h>
#include <openbabel/obconversion.h>
using namespace OpenBabel;
int main()
{
// Create an OBConversion object.
OBConversion conv;
// Set the input format.
if (!conv.SetInFormat("inchi")) {
// Handle error.
return 1;
}
// Create the OBMol object.
OBMol mol;
// Read the smiles string.
if (conv.ReadString(&mol, "1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)")) {
//Always got error on this //line, but when I switched the input format to
inchi the error moved to the line with sp.Init("CC");
// Handle error.
return 1;
}
std::cerr << mol.NumAtoms();
OBAtom* atom;
// Create a SMARTS pattern of a phenyl ring
OBSmartsPattern sp;
sp.Init("CC"); // Error is now obtained after the execution of this
line
// Properties of the substructure
if (sp.IsValid())
{
std::cout << sp.NumAtoms();
std::cout << sp.NumBonds();
//std::cout << sp.GetSmarts();
}
// Matching
(bool) sp.Match(mol, true); // Single matching
(bool) sp.Match(mol, false); // Complete matching
// Substructure mapping
std::vector<std::vector<int> > mapListA;
mapListA = sp.GetMapList(); // Non-unique matches
std::vector<std::vector<int> > mapListU;
mapListU = sp.GetUMapList(); // Unique matches
for (int m(0); m < mapListU.size(); ++m)
{
std::cout << "Unique match " << m << std::endl;
for (int a(0); a < mapListU[m].size(); ++a)
{
atom = mol.GetAtom(mapListU[m][a]);
std::cout << atom->GetAtomicNum() << std::endl;
}
}
return 0;
}
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