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