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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.
64 lines
2.2 KiB
C++
64 lines
2.2 KiB
C++
//
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// Substructure searching with stereochemistry - example15.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/Substruct/SubstructMatch.h>
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int main( int argc , char **argv ) {
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RDKit::ROMOL_SPTR mol1( RDKit::SmilesToMol( "CC[C@H](F)Cl" ) );
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RDKit::RWMOL_SPTR patt1( RDKit::SmartsToMol( "C[C@H](F)Cl" ) );
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RDKit::MatchVectType res;
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if( RDKit::SubstructMatch( *mol1 , *patt1 , res ) ) {
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std::cout << "SMARTS 1 match" << std::endl;
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} else {
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std::cout << "Not SMARTS 1 match" << std::endl;
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}
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RDKit::RWMOL_SPTR patt2( RDKit::SmartsToMol( "C[C@@H](F)Cl" ) );
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if( RDKit::SubstructMatch( *mol1 , *patt2 , res ) ) {
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std::cout << "SMARTS 2 match" << std::endl;
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} else {
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std::cout << "Not SMARTS 2 match" << std::endl;
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}
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RDKit::RWMOL_SPTR patt3( RDKit::SmartsToMol( "CC(F)Cl" ) );
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if( RDKit::SubstructMatch( *mol1 , *patt3 , res ) ) {
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std::cout << "SMARTS 3 match" << std::endl;
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} else {
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std::cout << "Not SMARTS 3 match" << std::endl;
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}
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if( RDKit::SubstructMatch( *mol1 , *patt1 , res , true , true ) ) {
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std::cout << "SMARTS 1 chiral match" << std::endl;
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} else {
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std::cout << "Not SMARTS 1 chiral match" << std::endl;
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}
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if( RDKit::SubstructMatch( *mol1 , *patt2 , res , true , true ) ) {
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std::cout << "SMARTS 2 chiral match" << std::endl;
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} else {
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std::cout << "Not SMARTS 2 chiral match" << std::endl;
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}
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if( RDKit::SubstructMatch( *mol1 , *patt3 , res , true , true ) ) {
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std::cout << "SMARTS 3 chiral match" << std::endl;
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} else {
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std::cout << "Not SMARTS 3 chiral match" << std::endl;
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}
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RDKit::RWMOL_SPTR mol2( RDKit::SmilesToMol( "CC(F)Cl" ) );
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if( RDKit::SubstructMatch( *mol1 , *mol2 , res , true , true ) ) {
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std::cout << "Chiral mol, non-chiral query : match" << std::endl;
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} else {
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std::cout << "Chiral mol, non-chiral query : NO match" << std::endl;
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}
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RDKit::RWMOL_SPTR patt5( RDKit::SmilesToMol( "C[C@H](F)Cl" ) );
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if( RDKit::SubstructMatch( *mol2 , *patt5 , res , true , true ) ) {
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std::cout << "Non-chiral mol, chiral query : match" << std::endl;
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} else {
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std::cout << "Non-chiral mol, chiral query : NO match" << std::endl;
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}
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}
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