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// $Id: simple.cpp 1508 2010-09-15 04:18:59Z glandrum $
//
// 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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