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6d1266615b
* Updated CMakeLists.txx * Updated all examples, extended some. * Added info about highlighting atoms. * Added info about annotation to python getting started. * Minor tweaks. * Minor tweaks. Can only examine the rst in GitHub. * Minor tweaks. Can only examine the rst in GitHub. * get doctests working * update an example image * Include the GettingStartedInC++ doc in the standard docs build * move the C++ docs after the python docs * update backwards incompatible changes doc Co-authored-by: David Cosgrove <david@cozchemix.co.uk> Co-authored-by: greg landrum <greg.landrum@gmail.com>
55 lines
1.8 KiB
C++
55 lines
1.8 KiB
C++
//
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// Reading molecules - example2.cpp
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#include <fstream>
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#include <iostream>
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#include <string>
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <boost/iostreams/device/file.hpp>
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#include <boost/iostreams/filtering_stream.hpp>
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#include <boost/iostreams/filter/gzip.hpp>
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#include <boost/iostreams/stream.hpp>
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int main( int argc , char **argv ) {
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std::string file_root = getenv( "RDBASE" );
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file_root += "/Docs/Book";
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std::unique_ptr<RDKit::ROMol> mol;
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std::string sdf_file = file_root + "/data/5ht3ligs.sdf";
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bool takeOwnership = true;
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RDKit::SDMolSupplier mol_supplier( sdf_file , takeOwnership );
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while( !mol_supplier.atEnd() ) {
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mol.reset( mol_supplier.next() );
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std::cout << mol->getProp<std::string>( "_Name" ) << " has " << mol->getNumAtoms() << " atoms." << std::endl;
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}
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for( int i = int( mol_supplier.length() ) - 1 ; i >= 0 ; --i ) {
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std::unique_ptr<RDKit::ROMol> mol( mol_supplier[i] );
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if( mol ) {
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std::cout << mol->getProp<std::string>( "_Name" ) << " has " << mol->getNumAtoms() << " atoms." << std::endl;
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}
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}
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boost::iostreams::filtering_istream ins;
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ins.push( boost::iostreams::gzip_decompressor() );
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std::string comp_sdf_file = file_root + "/data/actives_5ht3.sdf.gz";
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ins.push( boost::iostreams::file_source( comp_sdf_file ) );
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// takeOwnership must be false for this, as we don't want the SDWriter trying
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// to delete the boost::iostream
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takeOwnership = false;
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RDKit::ForwardSDMolSupplier forward_supplier( &ins , takeOwnership );
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while( !forward_supplier.atEnd() ) {
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mol.reset( forward_supplier.next() );
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if( mol ) {
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std::cout << mol->getProp<std::string>( "_Name" ) << " has " << mol->getNumAtoms() << " atoms." << std::endl;
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}
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}
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// This is not allowed, and will give a compiler error:
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// mol.reset(forward_supplier[1]);
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}
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