RDKit
Open-source cheminformatics and machine learning.
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Classes | |
class | ForceFields::MMFF::StretchBendContrib |
The angle-bend term for MMFF. More... | |
Namespaces | |
namespace | ForceFields |
namespace | ForceFields::MMFF |
namespace | ForceFields::MMFF::Utils |
Functions | |
RDKIT_FORCEFIELD_EXPORT std::pair< double, double > | ForceFields::MMFF::Utils::calcStbnForceConstants (const MMFFStbn *mmffStbnParams) |
returns the std::pair of stretch-bend force constants for an angle | |
RDKIT_FORCEFIELD_EXPORT std::pair< double, double > | ForceFields::MMFF::Utils::calcStretchBendEnergy (const double deltaDist1, const double deltaDist2, const double deltaTheta, const std::pair< double, double > forceConstants) |
calculates and returns the stretch-bending MMFF energy | |