Chemical Data Processing Library C++ API - Version 1.1.1
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BindingAffinityCalculator. More...
#include <BindingAffinityCalculator.hpp>
Public Types | |
enum | AffinityMeasure { PKD, PKI, PKD_PKI } |
Public Member Functions | |
BindingAffinityCalculator () | |
double | operator() (const Math::DVector &grail_descr, AffinityMeasure measure) const |
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inline |
double CDPL::GRAIL::BindingAffinityCalculator::operator() | ( | const Math::DVector & | grail_descr, |
AffinityMeasure | measure | ||
) | const |