rdkit-data 201603.5-2 / usr / share / RDKit / Contrib / PBF / demo.cpp

// $Id$
//
//  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();
  //}
  
}