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// $Id$
//
// Copyright (C) 2004 Rational Discovery LLC
// All Rights Reserved
//
#include "TemplEnum.h"
#include <GraphMol/FileParsers/FileParsers.h>
using namespace RDKit;
using namespace TemplateEnum;
#include <math.h>
bool feq(double v1, double v2, double tol = 1e-4) {
return fabs(v1 - v2) <= tol;
}
bool feq(RDGeom::Point3D p1, RDGeom::Point3D p2, double tol = 1e-4) {
return feq(p1.x, p2.x, tol) && feq(p1.y, p2.y, tol) && feq(p1.z, p2.z, tol);
}
int main(int argc, const char *argv[]) {
if (argc < 3) {
std::cerr
<< " Usage: simple.exe <template.mol> [attach1.sdf, attach2.sdf, ...]"
<< std::endl;
exit(-1);
}
std::vector<const char *> fileNames;
for (int i = 2; i < argc; i++) {
fileNames.push_back(argv[i]);
}
RWMOL_SPTR_VECT library = enumFromFiles(argv[1], fileNames);
std::cerr << "Created: " << library.size() << " compounds." << std::endl;
for (int i = 0; i < library.size(); i++) {
RWMOL_SPTR mol = library[i];
std::cout << MolToMolBlock(mol.get(), false);
std::cout << "$$$$" << std::endl;
}
exit(0);
}
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