Bugs item #3041950, was opened at 2010-08-09 16:30
Message generated for change (Tracker Item Submitted) made by martinguetlein
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Category: Library Functions
Group: 2.3.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Martin Gütlein (martinguetlein)
Assigned to: Nobody/Anonymous (nobody)
Summary: smarts pattern matcher fails
Initial Comment:
'n' does not match 'O=C1NC(=O)N(c2nc[nH](c12)C)C' with current build
(openbabel-2.3.0b2-20100803-r3942). Code example below. Code example works with
2.2.3.
Best Regards,
Martin
#include <iostream>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/builder.h>
using namespace std;
using namespace OpenBabel;
int main(int argc,char **argv)
{
OBMol * mol = new OBMol();
OBConversion obconversion;
obconversion.SetInFormat("smiles");
obconversion.ReadString(mol, "O=C1NC(=O)N(c2nc[nH](c12)C)C");
OBSmartsPattern smartsPattern;
smartsPattern.Init("n");
cout << "n matches O=C1NC(=O)N(c2nc[nH](c12)C)C : " <<
smartsPattern.Match( *mol ) << "\n";
delete(mol);
return 0;
}
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