11 #ifndef _RD_TORSIONPREFERENCES_H_
12 #define _RD_TORSIONPREFERENCES_H_
23 std::vector<std::pair<std::vector<int>, std::vector<double>>>
26 std::vector<std::pair<int, int>>
bonds;
27 std::vector<std::vector<int>>
angles;
34 bool useExpTorsions =
false,
35 bool useSmallRingTorsions =
false,
bool useMacrocycleTorsions =
false,
36 bool useBasicKnowledge =
false,
37 unsigned int version = 1,
bool verbose =
false);
#define RDKIT_FORCEFIELDHELPERS_EXPORT
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
Get the experimental torsional angles in a molecule.
std::vector< int > atomNums
std::vector< std::vector< int > > improperAtoms
std::vector< std::pair< int, int > > bonds
std::vector< std::pair< std::vector< int >, std::vector< double > > > expTorsionAngles
std::vector< std::vector< int > > expTorsionAtoms
std::vector< std::vector< int > > angles