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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_PHARMACOPHOREFITSCORE_HPP
30 #define CDPL_PHARM_PHARMACOPHOREFITSCORE_HPP
45 class FeatureContainer;
54 static constexpr
double DEF_FTR_MATCH_COUNT_WEIGHT = 1.0;
55 static constexpr
double DEF_FTR_POS_MATCH_WEIGHT = 0.5;
56 static constexpr
double DEF_FTR_GEOM_MATCH_WEIGHT = 0.4;
59 double pos_match_weight = DEF_FTR_POS_MATCH_WEIGHT,
60 double geom_match_weight = DEF_FTR_GEOM_MATCH_WEIGHT);
80 typedef std::vector<const Feature*> FeatureList;
83 double ftrMatchCntWeight;
84 double ftrPosMatchWeight;
85 double ftrGeomMatchWeight;
86 FeatureList groupedRefFtrs;
91 #endif // CDPL_PHARM_PHARMACOPHOREFITSCORE_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
Definition of the type CDPL::Pharm::FeatureMapping.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
double getFeatureMatchCountWeight() const
double operator()(const FeatureContainer &ref_ftrs, const SpatialFeatureMapping &mapping)
SpatialFeatureMapping.
Definition: SpatialFeatureMapping.hpp:55
double getFeatureGeometryMatchWeight() const
FeatureContainer.
Definition: FeatureContainer.hpp:53
PharmacophoreFitScore.
Definition: PharmacophoreFitScore.hpp:51
double getFeaturePositionMatchWeight() const
PharmacophoreFitScore(double match_cnt_weight=DEF_FTR_MATCH_COUNT_WEIGHT, double pos_match_weight=DEF_FTR_POS_MATCH_WEIGHT, double geom_match_weight=DEF_FTR_GEOM_MATCH_WEIGHT)
void setFeaturePositionMatchWeight(double weight)
The namespace of the Chemical Data Processing Library.
void setFeatureMatchCountWeight(double weight)
double operator()(const FeatureContainer &ref_ftrs, const FeatureContainer &algnd_ftrs, const Math::Matrix4D &xform)
void setFeatureGeometryMatchWeight(double weight)
Definition of the class CDPL::Pharm::SpatialFeatureMapping.