XBondingInteractionScore.
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#include <XBondingInteractionScore.hpp>
◆ SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated XBondingInteractionScore
instances.
◆ DistanceScoringFunction
◆ AngleScoringFunction
◆ XBondingInteractionScore()
Constructs a XBondingInteractionScore
functor with the specified scores.
- Parameters
-
don_acc | true if the first feature argument represents the donor- and the second one the acceptor-feature, and false otherwise. |
min_ax_dist | The minimum allowed distance between the halogen-atom and the acceptor-feature. |
max_ax_dist | The maximum allowed distance between the halogen-atom and the acceptor-feature. |
min_axb_ang | The minimum allowed angle between the vectors halogen->acceptor snd halogen->bound atom. |
max_acc_ang | The maximum allowed angle deviation from the acceptor's preferred X-bonding direction. |
◆ getMinAXDistance()
double CDPL::Pharm::XBondingInteractionScore::getMinAXDistance |
( |
| ) |
const |
◆ getMaxAXDistance()
double CDPL::Pharm::XBondingInteractionScore::getMaxAXDistance |
( |
| ) |
const |
◆ getMinAXBAngle()
double CDPL::Pharm::XBondingInteractionScore::getMinAXBAngle |
( |
| ) |
const |
◆ getMaxAcceptorAngle()
double CDPL::Pharm::XBondingInteractionScore::getMaxAcceptorAngle |
( |
| ) |
const |
◆ setDistanceScoringFunction()
◆ setAcceptorAngleScoringFunction()
void CDPL::Pharm::XBondingInteractionScore::setAcceptorAngleScoringFunction |
( |
const AngleScoringFunction & |
func | ) |
|
◆ setAXBAngleScoringFunction()
void CDPL::Pharm::XBondingInteractionScore::setAXBAngleScoringFunction |
( |
const AngleScoringFunction & |
func | ) |
|
◆ operator()() [1/2]
double CDPL::Pharm::XBondingInteractionScore::operator() |
( |
const Feature & |
ftr1, |
|
|
const Feature & |
ftr2 |
|
) |
| const |
|
virtual |
◆ operator()() [2/2]
◆ DEF_MIN_AX_DISTANCE
constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MIN_AX_DISTANCE = 1.6 |
|
staticconstexpr |
◆ DEF_MAX_AX_DISTANCE
constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MAX_AX_DISTANCE = 4.0 |
|
staticconstexpr |
◆ DEF_MIN_AXB_ANGLE
constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MIN_AXB_ANGLE = 150.0 |
|
staticconstexpr |
◆ DEF_MAX_ACC_ANGLE
constexpr double CDPL::Pharm::XBondingInteractionScore::DEF_MAX_ACC_ANGLE = 35.0 |
|
staticconstexpr |
The documentation for this class was generated from the following file: