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