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https://github.com/rdkit/rdkit.git
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114 lines
3.0 KiB
C++
114 lines
3.0 KiB
C++
#include <iostream>
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#include <fstream>
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#include <boost/algorithm/string.hpp>
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#include <boost/algorithm/string/trim.hpp>
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#include <boost/lexical_cast.hpp>
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#include <boost/foreach.hpp>
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/RDLog.h>
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#include <RDGeneral/utils.h>
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#include <RDGeneral/StreamOps.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolPickler.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/Descriptors/MolDescriptors.h>
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#include <GraphMol/Descriptors/Crippen.h>
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#include <DataStructs/BitVects.h>
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#include <DataStructs/BitOps.h>
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#include "inchi.h"
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using namespace RDKit;
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#ifdef RDK_TEST_MULTITHREADED
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namespace {
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void runblock(const std::vector<ROMol *> &mols,unsigned int count,
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unsigned int idx,
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std::vector<std::string> &inchis,
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std::vector<std::string> &keys
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){
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for(unsigned int j=0;j<50;j++){
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for(unsigned int i=0;i<mols.size();++i){
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if(i%count != idx) continue;
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ROMol *mol = mols[i];
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ExtraInchiReturnValues tmp;
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std::string inchi=MolToInchi(*mol,tmp);
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TEST_ASSERT(inchi==inchis[i]);
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std::string key=InchiToInchiKey(inchi);
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TEST_ASSERT(key==keys[i]);
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ROMol *mol2 = InchiToMol(inchi,tmp);
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TEST_ASSERT(mol2);
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ExtraInchiReturnValues tmp2;
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std::string inchi2=MolToInchi(*mol2,tmp2);
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TEST_ASSERT(inchi==inchi2);
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delete mol2;
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}
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}
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};
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}
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#include <boost/thread.hpp>
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void testMultiThread(){
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BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
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BOOST_LOG(rdErrorLog) << " Test multithreading" << std::endl;
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std::string fName = getenv("RDBASE");
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fName += "/Data/NCI/first_200.props.sdf";
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SDMolSupplier suppl(fName);
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std::cerr<<"reading molecules"<<std::endl;
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std::vector<ROMol *> mols;
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while(!suppl.atEnd()&&mols.size()<100){
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ROMol *mol=0;
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try{
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mol=suppl.next();
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} catch(...){
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continue;
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}
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if(!mol) continue;
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mols.push_back(mol);
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}
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std::cerr<<"generating reference data"<<std::endl;
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std::vector<std::string> inchis;
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std::vector<std::string> keys;
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BOOST_FOREACH(const ROMol *mol,mols){
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ExtraInchiReturnValues tmp;
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std::string inchi=MolToInchi(*mol,tmp);
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std::string key=InchiToInchiKey(inchi);
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inchis.push_back(inchi);
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keys.push_back(key);
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}
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boost::thread_group tg;
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std::cerr<<"processing"<<std::endl;
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unsigned int count=4;
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for(unsigned int i=0;i<count;++i){
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std::cerr<<" launch :"<<i<<std::endl;std::cerr.flush();
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tg.add_thread(new boost::thread(runblock,mols,count,i,inchis,keys));
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}
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tg.join_all();
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for(unsigned int i=0;i<mols.size();++i) delete mols[i];
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BOOST_LOG(rdErrorLog) << " done" << std::endl;
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}
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#else
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void testMultiThread(){
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}
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#endif
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//-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*
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//
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//-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*
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int main(){
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RDLog::InitLogs();
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testMultiThread();
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}
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