RDKit: MIFDescriptors.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Classes | Namespaces | Functions
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.