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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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