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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>
64 lines
2.3 KiB
C++
64 lines
2.3 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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std::shared_ptr<RDKit::ROMol> mol1( RDKit::SmilesToMol( "CC[C@H](F)Cl" ) );
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std::shared_ptr<RDKit::RWMol> 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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std::shared_ptr<RDKit::RWMol> 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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std::shared_ptr<RDKit::RWMol> 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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std::shared_ptr<RDKit::RWMol> 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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std::shared_ptr<RDKit::RWMol> 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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