Molassembler  3.0.0
Molecule graph and conformer library
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BondDistance.h File Reference

Bond distance modelling functions. More...

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Namespaces

 Scine::Molassembler
 Central library namespace.
 

Functions

double Scine::Molassembler::Bond::calculateBondDistance (Utils::ElementType a, Utils::ElementType b, BondType bondType)
 Calculates bond distance as modeled by UFF. More...
 
double Scine::Molassembler::Bond::calculateBondOrder (Utils::ElementType a, Utils::ElementType b, double distance)
 Calculates bond order as modeled by UFF. More...
 

Variables

constexpr double Scine::Molassembler::Bond::bondOrderCorrectionLambda = 0.1332
 UFF bond distance correction constant lambda.
 

Detailed Description

Bond distance modelling functions.