obconformersearch_default.cpp

#include <openbabel/obconversion.h>
#include <openbabel/mol.h>
#include <openbabel/shared_ptr.h>
#include <openbabel/conformersearch.h>

#include <iostream>

using namespace OpenBabel;

// Helper function to read molecule from file
shared_ptr<OBMol> GetMol(const std::string &filename)
{
 // Create the OBMol object.
 shared_ptr<OBMol> mol(new OBMol);

 // Create the OBConversion object.
 OBConversion conv;
 OBFormat *format = conv.FormatFromExt(filename.c_str());
 if (!format || !conv.SetInFormat(format)) {
 std::cout << "Could not find input format for file " << filename << std::endl;
 return mol;
 }

 // Open the file.
 std::ifstream ifs(filename.c_str());
 if (!ifs) {
 std::cout << "Could not open " << filename << " for reading." << std::endl;
 return mol;
 }
 // Read the molecule.
 if (!conv.Read(mol.get(), &ifs)) {
 std::cout << "Could not read molecule from file " << filename << std::endl;
 return mol;
 }

 return mol;
}

int main(int argc, char **argv)
{
 if (argc < 2) {
 std::cout << "Usage: " << argv[0] << " <filename>" << std::endl;
 return 1;
 }

 // Read the file
 shared_ptr<OBMol> mol = GetMol(argv[1]);

 // Create the OBConformerSearch object
 OBConformerSearch cs;
 
 // Setup 
 std::cout << "Setting up conformer searching..." << std::endl
 << " conformers: 30" << std::endl
 << " children: 5" << std::endl
 << " mutability: 5" << std::endl
 << " convergence: 25" << std::endl;
 cs.Setup(*mol.get(),
 30, // numConformers
 5, // numChildren
 5, // mutability
 25); // convergence

 // Perform searching
 cs.Search();

 // Print the rotor keys
 RotorKeys keys = cs.GetRotorKeys();
 for (RotorKeys::iterator key = keys.begin(); key != keys.end(); ++key) {
 for (unsigned int i = 1; i < key->size(); ++i)
 std::cout << key->at(i) << " ";
 std::cout << std::endl;
 }

 // Get the conformers
 cs.GetConformers(*mol.get());

 std::cout << mol->NumConformers() << std::endl;
 OBConversion conv;
 conv.SetOutFormat("sdf");
 for (unsigned int c = 0; c < mol->NumConformers(); ++c) {
 mol->SetConformer(c);
 conv.Write(mol.get(), &std::cerr);
 }

}