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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.
31 lines
803 B
C++
31 lines
803 B
C++
//
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// Reading molecules - example1.cpp
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#include <iostream>
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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int main( int argc , char **argv ) {
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RDKit::ROMol *mol1 = RDKit::SmilesToMol( "Cc1ccccc1" );
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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/input.mol";
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RDKit::ROMOL_SPTR mol2( RDKit::MolFileToMol( mol_file ) );
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try {
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RDKit::ROMOL_SPTR mol3( RDKit::SmilesToMol( "CO(C)C" ) );
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} catch( RDKit::MolSanitizeException &e ) {
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// std::cout << e.what() << std::endl;
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}
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try {
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RDKit::ROMOL_SPTR mol4( RDKit::SmilesToMol( "c1cc1" ) );
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} catch( RDKit::MolSanitizeException &e ) {
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// std::cout << e.what() << std::endl;
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}
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}
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