10 #ifndef _RD_TORSIONPREFERENCES_H_ 11 #define _RD_TORSIONPREFERENCES_H_ 21 const RDKit::ROMol &mol, std::vector<std::vector<int> > &expTorsionAtoms,
22 std::vector<std::pair<std::vector<int>, std::vector<double> > > &
24 std::vector<std::vector<int> > &improperAtoms,
bool useExpTorsions =
false,
25 bool useBasicKnowledge =
false,
bool verbose =
false);
ROMol is a molecule class that is intended to have a fixed topology.
void getExperimentalTorsions(const RDKit::ROMol &mol, std::vector< std::vector< int > > &expTorsionAtoms, std::vector< std::pair< std::vector< int >, std::vector< double > > > &expTorsionAngles, std::vector< std::vector< int > > &improperAtoms, bool useExpTorsions=false, bool useBasicKnowledge=false, bool verbose=false)
Get the experimental torsional angles in a molecule.
Includes a bunch of functionality for handling Atom and Bond queries.