mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
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.
47 lines
1.4 KiB
C++
47 lines
1.4 KiB
C++
//
|
|
// Substructure searching with SMARTS atom map indices - example16.cpp
|
|
|
|
#include <iostream>
|
|
#include <map>
|
|
#include <vector>
|
|
#include <GraphMol/GraphMol.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include <GraphMol/Substruct/SubstructMatch.h>
|
|
|
|
int main( int argc , char **argv ) {
|
|
|
|
RDKit::RWMOL_SPTR patt1( RDKit::SmartsToMol( "[cH0:1][c:2]([cH0])!@[CX3!r:3]=[NX2!r:4]" ) );
|
|
std::map<int,unsigned int> ind_map;
|
|
RDKit::ROMol::VERTEX_ITER it , end;
|
|
boost::tie( it , end ) = patt1->getVertices();
|
|
while( it != end ) {
|
|
const RDKit::Atom *atom = (*patt1)[*it].get();
|
|
int map_num = atom->getAtomMapNum();
|
|
if( map_num ) {
|
|
ind_map[map_num-1] = atom->getIdx();
|
|
}
|
|
++it;
|
|
}
|
|
std::vector<unsigned int> map_list;
|
|
for( std::map<int,unsigned int>::iterator i = ind_map.begin() ; i != ind_map.end() ; ++i ) {
|
|
map_list.push_back( i->second );
|
|
}
|
|
for( size_t i = 0 , is = map_list.size() ; i < is ; ++i ) {
|
|
std::cout << map_list[i] << " ";
|
|
}
|
|
std::cout << std::endl;
|
|
|
|
RDKit::ROMOL_SPTR mol1( RDKit::SmilesToMol( "Cc1cccc(C)c1C(C)=NC" ) );
|
|
std::vector<RDKit::MatchVectType> hits_vect;
|
|
if( RDKit::SubstructMatch( *mol1 , *patt1 , hits_vect ) ) {
|
|
for( size_t i = 0 ; i < hits_vect.size() ; ++i ) {
|
|
std::cout << "Match " << i + 1 << " : ";
|
|
for( size_t j = 0 ; j < map_list.size() ; ++j ) {
|
|
std::cout << hits_vect[i][map_list[j]].second << " ";
|
|
}
|
|
std::cout << std::endl;
|
|
}
|
|
}
|
|
|
|
}
|