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#include <openbabel/babelconfig.h>
#include <openbabel/obconversion.h>
#include <openbabel/mol.h>
#include <openbabel/depict/svgpainter.h>
#include <openbabel/depict/depict.h>
#include <iostream>
using namespace std;
using namespace OpenBabel;
int main(int argc, char **argv)
{
if (argc < 2) {
std::cerr << "Usage: " << argv[0] << " filename\n"
"Writes an SVG file containing a 2D depiction for each molecule." << std::endl;
return -1;
}
// read a molecule
OBConversion conv;
OBFormat *format = conv.FormatFromExt(argv[1]);
conv.SetInFormat(format);
std::string filename(argv[1]);
std::ifstream ifs;
ifs.open(filename.c_str());
if (!ifs) {
std::cerr << "Could not open " << filename << std::endl;
return -1;
}
string::size_type pos = filename.find_last_of(".");
if (pos != string::npos)
filename = filename.substr(0, pos);
unsigned int count = 1;
OBMol mol;
while (conv.Read(&mol, &ifs)) {
if(!mol.Has2D(true)) {
cerr << "Molecule " << count << ", " << mol.GetTitle()
<< ", does not have 2D coordinates" << endl;
continue;
}
std::stringstream ss;
ss << filename << count << ".svg";
ofstream ofs(ss.str().c_str());
if(ofs)
{
SVGPainter painter(ofs);
OBDepict depictor(&painter);
depictor.DrawMolecule(&mol); // <svg...> written here
//depictor.AddAtomLabels(OBDepict::AtomSymmetryClass);
} // </svg> written here
//Note that the svg is not complete until the destructor of the SVGPainter has been called
ofs.close();
count++;
}
return 0;
}
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