Hello,
I am working on simple code which takes in 2 sdf files and calculates the
RMSD between them.
What i tried:
1. Code that is pasted below.
2. Converting everything into pointers.
3. Converting mols into constants.
The Code:
#####################################################################################
#include<iostream>
#include<openbabel/obconversion.h>
#include<openbabel/mol.h>
#include<openbabel/math/align.h>
using namespace std;
using namespace OpenBabel;
int main()
{
OBConversion conv;
conv.SetInFormat("pdb");
OBMol mol1;
//OBMol mol1(const OBMol & mol1);
conv.ReadFile(&mol1,"DB00625-1FK9.pdb");
conv.SetInFormat("sdf");
OBMol mol2;
conv.ReadFile(&mol2,"DB00625.sdf");
OBAlign align;
align.SetRefMol(mol2); //NOTICE THAT I AM ALIGNING SAME MOLECULE.
align.SetTargetMol(mol2);
cout<<align.GetRMSD();
//OBAlign(const OBMol & mol1,const OBMol & mol2,bool includeH=false,bool
symmetry=true);
}
#####################################################################################
For this code i am getting: "undefined reference to
OpenBabel::OBAlign::OBAlign(bool,bool)"
I am getting idea that compiler is somehow creating a wrong object or
something, but i am still not sure , my other programs are working so there
seems no issue of linker.I also have latest version of Eigen installed.
Please let me know if anyone finds the problem.
Thanks,
Pranav
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