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fcc2e226ff
* Start of GettingStartedInC++ documentation. * Changed GettingStartedInC++ from rst to markdown format. Added some more text. * Added Working with Molecules to GettingStartedInC++ * Expanded on behaviour of Kekulize wrt clearing aromatic flags on atoms and bonds. * Added section Modifying Molecules. * More plodding progress. * A load more documentation. * Undid change to global CMakeLists.txt * Minor editing of docs. * Changed examples so they use RDBASE to find test data rather than relative path. * Fixed use of -std=c++ in CMakeLists.txt. Extra waffling about memory. * Modifications to examples and documentation as requested. * Couple of minor changes. * Change to example11.cpp and associated text in docs.
42 lines
1.4 KiB
C++
42 lines
1.4 KiB
C++
//
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// Writing molecules - example3.cpp
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#include <iostream>
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#include <string>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/MolOps.h>
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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::string mol_file = file_root + "/data/chiral.mol";
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RDKit::ROMOL_SPTR mol( RDKit::MolFileToMol( mol_file ) );
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std::cout << RDKit::MolToSmiles( *mol ) << std::endl;
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// 2nd parameter doIsomericSmiles defaults to false
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std::cout << RDKit::MolToSmiles( *mol , true ) << std::endl;
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RDKit::ROMOL_SPTR mol1(RDKit::SmilesToMol( "C1=CC=CN=C1" ));
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std::cout << RDKit::MolToSmiles( *mol1 ) << std::endl;
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RDKit::ROMOL_SPTR mol2(RDKit::SmilesToMol( "c1cccnc1" ));
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std::cout << RDKit::MolToSmiles( *mol2 ) << std::endl;
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RDKit::ROMOL_SPTR mol3(RDKit::SmilesToMol( "n1ccccc1" ));
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std::cout << RDKit::MolToSmiles( *mol3 ) << std::endl;
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RDKit::RWMOL_SPTR mol4(new RDKit::RWMol( *mol ));
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RDKit::MolOps::Kekulize( *mol4 );
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std::cout << RDKit::MolToSmiles( *mol4 ) << std::endl;
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mol1.reset(RDKit::SmilesToMol( "C1CCC1" ));
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std::cout << RDKit::MolToMolBlock( *mol1 ) << std::endl;
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mol1->setProp( "_Name" , "cyclobutane" );
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std::cout << RDKit::MolToMolBlock( *mol1 ) << std::endl;
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}
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