RDMIF::HBond Class Reference

class for calculation of hydrogen bond potential between probe and molecule More...

#include <MIFDescriptors.h>

Public Member Functions
	HBond ()
	HBond (const RDKit::ROMol &mol, int confId=-1, const std::string &probeAtomType="OH", bool fixed=true, double cutoff=1.0)
	constructs HBond object from a molecule object
	~HBond ()=default
double	operator() (double x, double y, double z, double thres) const
	returns the hydrogen bonding interaction at point pt in the molecules field in [kJ mol^-1]
unsigned int	getNumInteractions () const

Detailed Description

class for calculation of hydrogen bond potential between probe and molecule

Definition at line 407 of file MIFDescriptors.h.

Constructor & Destructor Documentation

HBond() [1/2]

RDMIF::HBond::HBond ( )

inline

Definition at line 409 of file MIFDescriptors.h.

HBond() [2/2]

RDMIF::HBond::HBond	(	const RDKit::ROMol &	mol,
		int	confId = -1,
		const std::string &	probeAtomType = "OH",
		bool	fixed = true,
		double	cutoff = 1.0
	)

constructs HBond object from a molecule object

The molecule mol needs to have partial charges set as property of atoms.

Parameters

mol	molecule object
confId	conformation id which is used to get positions of atoms (default=-1)
probeAtomType	atom type for the probe atom ("OH", "O", "NH", "N")
fixed	for some groups, two different angle dependencies are defined in GRID: one which takes some flexibility of groups (rotation/swapping of lone pairs and hydrogen) into account and one for strictly fixed conformations if true, strictly fixed conformations (default: fixed)
cutoff	minimum cutoff distance [A] (default: 1.0)

~HBond()

RDMIF::HBond::~HBond ( )

default

Member Function Documentation

getNumInteractions()

unsigned int RDMIF::HBond::getNumInteractions ( ) const

inline

Definition at line 440 of file MIFDescriptors.h.

operator()()

double RDMIF::HBond::operator()	(	double	x,
		double	y,
		double	z,
		double	thres
	)		const

returns the hydrogen bonding interaction at point pt in the molecules field in [kJ mol^-1]

Parameters

x,y,z	coordinates at which the interaction is calculated
thres	squared max distance until interactions are calc.

Returns

hydrogen bonding interaction energy in [kJ mol^-1]

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The documentation for this class was generated from the following file:

• MIFDescriptors.h