This is my C++ code.
#include <INCHI-API/inchi.h>
#include <GraphMol/RDKitBase.h>
#include <RDGeneral/types.h>
#include <RDGeneral/RDLog.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
using namespace RDKit;
using namespace std;
int main(int argc, const char * argv[])
{
RWMol* pCurMol;
MolGraph curTopology;
vector<vector<int> > viiRingBonds;
string sSmiles = "Oc1ncnnc1-c1ccccc1";
list<boost::list_edge<unsigned long, boost::shared_ptr<Bond> >
>::const_iterator itEdge;
pCurMol = SmilesToMol(sSmiles, 0, false);
curTopology = pCurMol->getTopology();
viiRingBonds = pCurMol->getRingInfo()->bondRings();
for (itEdge = curTopology.m_edges.begin(); itEdge !=
curTopology.m_edges.end(); ++itEdge)
if (queryIsBondInRing(itEdge->m_property.get()))
cout<<"get one ring bond"<<endl;
return 0;
}
It crashes in the following line
queryIsBondInRing(itEdge->m_property.get())
with the following information.
Pre-condition Violation
RingInfo not initialized
Violation occurred on line 67 in file
/Users/yingfeng/software/RDKit/rdkit-Release_2015_03_1/Code/GraphMol/RingInfo.cpp
Failed Expression: df_init
****
libc++abi.dylib: terminating with uncaught exception of type
Invar::Invariant: Pre-condition Violation
Actually, the corresponding python version works.
>>> from rdkit import Chem
>>> sSmiles = "Oc1ncnnc1-c1ccccc1"
>>> curMol =Chem.MolFromSmiles(sSmiles, False)
>>> iBondsNum = curMol.GetNumBonds()
>>> for i in range(iBondsNum):
... current_bond = curMol.GetBondWithIdx(i)
... if current_bond.IsInRing():
... print i
...
1
2
3
4
5
7
8
9
10
11
12
13
Please note that the problem cannot be solved by using
SmilesToMol(sSmiles, 0, true);
because it may cause other problems, e.g.,
string sSmiles = "c.ccccc";
Therefore, I would like to stay with SmilesToMol(sSmiles, 0, false);
Could you please give me some hints for fixing the C++ version, and getting
the similar results of the python version.
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