1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
|
//
// 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;
}
}
}
|
