mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
d15efc1ac9
* auto generate coords in mol block writer if includeChirality = True * default to include chirality when writing mol blocks/files * make isomeric smiles the default; note that not all tests are passing at the moment * update a reaction test * update expected cartridge search results at this point all python, c++, and cartridge tests pass * docs * update incompatibility docs * update doctests * these now build * minor example update * update expected c++ * typo * make allowCXSMILES=true the default * add auto perception of chirality when reading 3D structures from mol blocks * explain changes in release notes * further doc update
40 lines
1.3 KiB
C++
40 lines
1.3 KiB
C++
//
|
|
// Writing molecules - example3.cpp
|
|
|
|
#include <iostream>
|
|
#include <string>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include <GraphMol/SmilesParse/SmilesWrite.h>
|
|
#include <GraphMol/FileParsers/FileParsers.h>
|
|
#include <GraphMol/GraphMol.h>
|
|
#include <GraphMol/MolOps.h>
|
|
|
|
int main(int argc, char **argv) {
|
|
std::string file_root = getenv("RDBASE");
|
|
file_root += "/Docs/Book";
|
|
std::string mol_file = file_root + "/data/chiral.mol";
|
|
RDKit::ROMOL_SPTR mol(RDKit::MolFileToMol(mol_file));
|
|
std::cout << RDKit::MolToSmiles(*mol, true) << std::endl;
|
|
// 2nd parameter doIsomericSmiles defaults to true
|
|
std::cout << RDKit::MolToSmiles(*mol, false) << std::endl;
|
|
|
|
RDKit::ROMOL_SPTR mol1(RDKit::SmilesToMol("C1=CC=CN=C1"));
|
|
std::cout << RDKit::MolToSmiles(*mol1) << std::endl;
|
|
|
|
RDKit::ROMOL_SPTR mol2(RDKit::SmilesToMol("c1cccnc1"));
|
|
std::cout << RDKit::MolToSmiles(*mol2) << std::endl;
|
|
|
|
RDKit::ROMOL_SPTR mol3(RDKit::SmilesToMol("n1ccccc1"));
|
|
std::cout << RDKit::MolToSmiles(*mol3) << std::endl;
|
|
|
|
RDKit::RWMOL_SPTR mol4(new RDKit::RWMol(*mol));
|
|
RDKit::MolOps::Kekulize(*mol4);
|
|
std::cout << RDKit::MolToSmiles(*mol4) << std::endl;
|
|
|
|
mol1.reset(RDKit::SmilesToMol("C1CCC1"));
|
|
std::cout << RDKit::MolToMolBlock(*mol1) << std::endl;
|
|
|
|
mol1->setProp("_Name", "cyclobutane");
|
|
std::cout << RDKit::MolToMolBlock(*mol1) << std::endl;
|
|
}
|