Hi Tim, I recently updated to latest trunk and I'm getting a segfault which seems to be due to some problem in ring.cpp (but I could be wrong). The segfault is triggered by GetParent() Line 606 in ring.cpp which does not return a valid molecule. I'd appreciate if you could look into it.
Here's the code to reproduce it:
OBConversion conv;
OB_REQUIRE( conv.SetInFormat("sdf") );
OBMol mol;
OB_REQUIRE( conv.ReadFile(&mol, GetFilename("tmp.sdf")) );
OBBuilder builder;
builder.Build(mol);
mol.AddHydrogens();
OBForceField* pff = OBForceField::FindType("mmff94");
OB_REQUIRE(pff->Setup(mol)); // Segfault
This passes with r3799 (prior to all of the LSSR changes, etc.), but
segfaults with the HEAD. If the builder lines are commented out,
there's no segfault.
The test case is attached.
- Noel
tmp.sdf
Description: Binary data
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