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61 lines
2.2 KiB
C++
61 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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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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