Thanks! It works great!
> El 13 dic 2017, a las 12:15, Paolo Tosco <paolo.to...@unito.it> escribió:
>
> Hi Marina,
>
> If you wish to assign stereochemistry from the atom block parity flag rather
> than from 3D coordinates you might try the following:
>
> #include <GraphMol/RDKitBase.h>
> #include <GraphMol/FileParsers/MolSupplier.h>
> #include <GraphMol/SmilesParse/SmilesWrite.h>
> #include <string>
> #include <iostream>
>
> int main(int argc, char **argv) {
> std::string in_file_name = "zinc_3833800.sdf";
>
> RDKit::SDMolSupplier mol_supplier( in_file_name , true );
>
> for (unsigned int i = 0; i < mol_supplier.length(); ++i) {
> RDKit::ROMOL_SPTR mol(mol_supplier[i]);
>
> if (!mol){
> std::cout << "Error, molecule not found!" << std::endl;
> continue;
> }
>
>
> for (unsigned int j = 0; j < mol->getNumAtoms(); j++){
> RDKit::Atom* atom = mol->getAtomWithIdx(j);
> if (atom->hasProp(RDKit::common_properties::molParity)) {
> int parity;
> atom->getProp(RDKit::common_properties::molParity,
> parity);
> switch (parity) {
> case 1:
> atom->setChiralTag(RDKit::Atom::CHI_TETRAHEDRAL_CW);
> break;
> case 2:
> atom->setChiralTag(RDKit::Atom::CHI_TETRAHEDRAL_CCW);
> break;
> default:
> atom->setChiralTag(RDKit::Atom::CHI_UNSPECIFIED);
> break;
> }
> }
> std::cout << "Chirality atom " << j+1 << ": " <<
> atom->getChiralTag() << std::endl;
> }
>
> std::string usmiles = RDKit::MolToSmiles (*mol, true);
> std::cout << "Mol: " << usmiles << std::endl;
> }
> }
>
> Cheers,
> p.
>
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