1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
|
//
// Modifying molecules example8.cpp
#include <iostream>
#include <GraphMol/GraphMol.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/MolOps.h>
int main(int argc, char **argv) {
std::shared_ptr<RDKit::ROMol> mol1(RDKit::SmilesToMol("CCO"));
std::cout << "Number of atoms : " << mol1->getNumAtoms() << std::endl;
std::shared_ptr<RDKit::ROMol> mol2(RDKit::MolOps::addHs(*mol1));
std::cout << "Number of atoms : " << mol2->getNumAtoms() << std::endl;
std::shared_ptr<RDKit::RWMol> mol3(new RDKit::RWMol(*mol2));
RDKit::MolOps::removeHs(*mol3);
std::cout << "Number of atoms : " << mol3->getNumAtoms() << std::endl;
}
|
