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// $Id$
//
// Copyright (C) 2012 Greg Landrum
// @@ All Rights Reserved @@
//
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/Invariant.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <RDGeneral/RDLog.h>
#include <vector>
#include <algorithm>
#include <fstream>
#include "PBFRDKit.h"
void calc(){
std::string fname = "testData/egfr.sdf";
RDKit::SDMolSupplier reader(fname,true,false);
while(!reader.atEnd()){
RDKit::ROMol *m=reader.next();
if(!m) continue;
std::string nm;
m->getProp("_Name",nm);
double dpbf=PBFRD(*m);
std::cout<<nm<<" "<<dpbf<<std::endl;
delete m;
}
}
void test(){
std::string fname = "testData/egfr.sdf";
RDKit::SDMolSupplier reader(fname,true,false);
std::ifstream instrm("testData/egfr.out");
int nDone=0;
while(!reader.atEnd()){
RDKit::ROMol *m=reader.next();
if(!m) continue;
std::string nm;
m->getProp("_Name",nm);
double dpbf=PBFRD(*m);
std::string inm;
double ref;
instrm>>inm;
instrm>>ref;
if(inm!=nm){
std::cerr<<"name mismatch: "<<inm<<" "<<nm<<std::endl;
continue;
}
if(fabs(ref-dpbf)>.001){
std::cerr<<"value mismatch: "<<inm<<" "<<ref<<" "<<dpbf<<std::endl;
}
delete m;
++nDone;
}
}
int
main(int argc, char *argv[])
{
RDLog::InitLogs();
//calc();
test();
//for(unsigned int i=0;i<100;++i){
//calc();
//}
}
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