I see a couple of errors, although neither would give the crash you observe.
An InChI string needs to have InChI at the beginning:
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
ReadString return false on error, so the test is the wrong way round.
With these mods it seems to run ok for me (on Windows and with the
development code, although I don't know of any changes since 2.3.0
likely to affect this program).
The molecule from InChI has implicit hydrogen, affecting NumAtoms but
not the SMARTS matching.
Chris
On 19/07/2011 00:14, Jimmy G Lafontaine Rivera wrote:
> I am not sure how to fix this error. Any help will be appreciated.
>
> Thanks
>
> PS. The message sent early. Sorry about that
>
> On Mon, Jul 18, 2011 at 4:08 PM, Jimmy G Lafontaine Rivera<laf...@gmail.com
>> wrote:
>
>> 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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