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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | CrystalFFDetails |
class | TorsionAngleContribM6 |
the torsion term for multiplicity m = 1 - 6 More... | |
Functions | |
RDKIT_FORCEFIELDHELPERS_EXPORT double | calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi) |
calculates and returns the torsional energy More... | |
RDKIT_FORCEFIELDHELPERS_EXPORT void | getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false) |
Get the experimental torsional angles in a molecule. More... | |
RDKIT_FORCEFIELDHELPERS_EXPORT double ForceFields::CrystalFF::calcTorsionEnergyM6 | ( | const std::vector< double > & | V, |
const std::vector< int > & | signs, | ||
const double | cosPhi | ||
) |
calculates and returns the torsional energy
RDKIT_FORCEFIELDHELPERS_EXPORT void ForceFields::CrystalFF::getExperimentalTorsions | ( | const RDKit::ROMol & | mol, |
CrystalFFDetails & | details, | ||
bool | useExpTorsions = false , |
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bool | useBasicKnowledge = false , |
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unsigned int | version = 1 , |
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bool | verbose = false |
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) |
Get the experimental torsional angles in a molecule.