MIFDescriptors.h File Reference

code for generating molecular interaction field (MIF) descriptors More...

#include <RDGeneral/export.h>
#include <vector>
#include <Geometry/point.h>
#include <Geometry/UniformRealValueGrid3D.h>
#include <ForceField/MMFF/Nonbonded.h>
#include <ForceField/UFF/Nonbonded.h>
#include <ForceField/UFF/Params.h>
#include <GraphMol/ForceFieldHelpers/UFF/AtomTyper.h>
#include <GraphMol/RDKitBase.h>

Go to the source code of this file.

Classes
class	RDMIF::Coulomb
	class for calculation of electrostatic interaction (Coulomb energy) between probe and molecule in vacuum (no dielectric) More...
class	RDMIF::CoulombDielectric
	class for calculation of electrostatic interaction (Coulomb energy) between probe and molecule by taking a distance-dependent dielectric into account: More...
class	RDMIF::VdWaals
	Abstract class for calculation of Van der Waals interaction between probe and molecule at gridpoint pt. More...
class	RDMIF::MMFFVdWaals
class	RDMIF::UFFVdWaals
class	RDMIF::HBond
	class for calculation of hydrogen bond potential between probe and molecule More...
class	RDMIF::Hydrophilic
	class for calculation of hydrophilic field of molecule More...

Namespaces
namespace	RDMIF

Functions
RDKIT_MOLINTERACTIONFIELDS_EXPORT std::unique_ptr< RDGeom::UniformRealValueGrid3D >	RDMIF::constructGrid (const RDKit::ROMol &mol, int confId=-1, double margin=5.0, double spacing=0.5)
	constructs a UniformRealValueGrid3D which fits to the molecule mol
template<typename T >
void	RDMIF::calculateDescriptors (RDGeom::UniformRealValueGrid3D &grd, const T &functor, double thres=-1.0)
	calculates a descriptor at every grid point of MIF
RDKIT_MOLINTERACTIONFIELDS_EXPORT void	RDMIF::writeToCubeStream (const RDGeom::UniformRealValueGrid3D &grd, std::ostream &outStrm, const RDKit::ROMol *mol=nullptr, int confid=-1)
	writes the contents of the MIF to a stream
RDKIT_MOLINTERACTIONFIELDS_EXPORT void	RDMIF::writeToCubeFile (const RDGeom::UniformRealValueGrid3D &grd, const std::string &filename, const RDKit::ROMol *mol=nullptr, int confid=-1)
	writes the contents of the MIF to a file
RDKIT_MOLINTERACTIONFIELDS_EXPORT std::unique_ptr< RDKit::RWMol >	RDMIF::readFromCubeStream (RDGeom::UniformRealValueGrid3D &grd, std::istream &inStrm)
	reads the contents of the MIF from a stream in Gaussian cube format
RDKIT_MOLINTERACTIONFIELDS_EXPORT std::unique_ptr< RDKit::RWMol >	RDMIF::readFromCubeFile (RDGeom::UniformRealValueGrid3D &grd, const std::string &filename)
	reads the contents of the MIF from a file in Gaussian cube format

Detailed Description

code for generating molecular interaction field (MIF) descriptors

Note that this functionality is experimental and the API and/or results amay change in future releases.

Definition in file MIFDescriptors.h.