RDKit::GaussianShape::ShapeInputOptions Struct Reference

#include <ShapeInput.h>

Public Member Functions
	ShapeInputOptions ()=default
	ShapeInputOptions (const ShapeInputOptions &)=default
	ShapeInputOptions (ShapeInputOptions &&)=default
ShapeInputOptions &	operator= (const ShapeInputOptions &)=default
ShapeInputOptions &	operator= (ShapeInputOptions &&)=default
	~ShapeInputOptions ()=default

Public Attributes
bool	useColors
std::vector< std::vector< CustomFeature > >	customFeatures
std::vector< unsigned int >	atomSubset
std::vector< std::pair< unsigned int, double > >	atomRadii
bool	allCarbonRadii
double	shapePruneThreshold {-1.0}
bool	sortShapes {true}
bool	includeDummies {true}

Detailed Description

Definition at line 89 of file ShapeInput.h.

Constructor & Destructor Documentation

ShapeInputOptions() [1/3]

RDKit::GaussianShape::ShapeInputOptions::ShapeInputOptions ( )

default

Referenced by operator=(), operator=(), ShapeInputOptions(), and ShapeInputOptions().

ShapeInputOptions() [2/3]

RDKit::GaussianShape::ShapeInputOptions::ShapeInputOptions ( const ShapeInputOptions & )

default

References ShapeInputOptions().

ShapeInputOptions() [3/3]

RDKit::GaussianShape::ShapeInputOptions::ShapeInputOptions ( ShapeInputOptions && )

default

References ShapeInputOptions().

~ShapeInputOptions()

RDKit::GaussianShape::ShapeInputOptions::~ShapeInputOptions ( )

default

Member Function Documentation

operator=() [1/2]

ShapeInputOptions & RDKit::GaussianShape::ShapeInputOptions::operator= ( const ShapeInputOptions & )

default

References ShapeInputOptions().

operator=() [2/2]

ShapeInputOptions & RDKit::GaussianShape::ShapeInputOptions::operator= ( ShapeInputOptions && )

default

References ShapeInputOptions().

Member Data Documentation

allCarbonRadii

bool RDKit::GaussianShape::ShapeInputOptions::allCarbonRadii

Initial value:

{
      true}

Use these non-standard radii for these atoms. The int is for the atom index in the molecule, not the atomic number. Not all atoms need be specified; some radii can be over-ridden, with the rest left as standard.

Definition at line 113 of file ShapeInput.h.

atomRadii

std::vector<std::pair<unsigned int, double> > RDKit::GaussianShape::ShapeInputOptions::atomRadii

If not empty, use just these atoms in the molecule to form the ShapeInput object.

Definition at line 109 of file ShapeInput.h.

atomSubset

std::vector<unsigned int> RDKit::GaussianShape::ShapeInputOptions::atomSubset

Custom color features used verbatim. One outer vector for each conformation in the molecule.

Definition at line 106 of file ShapeInput.h.

customFeatures

std::vector<std::vector<CustomFeature> > RDKit::GaussianShape::ShapeInputOptions::customFeatures

Whether to build the color features. By default, it will create features using the RDKit pharmacophore definitions.

Definition at line 103 of file ShapeInput.h.

includeDummies

bool RDKit::GaussianShape::ShapeInputOptions::includeDummies {true}

If true, the shapes are sorted in descending order of total volume.

Definition at line 123 of file ShapeInput.h.

shapePruneThreshold

double RDKit::GaussianShape::ShapeInputOptions::shapePruneThreshold {-1.0}

Whether to use carbon radii for all atoms (which is quicker but less accurate) or vdw radii appropriate for the elements.

Definition at line 116 of file ShapeInput.h.

sortShapes

bool RDKit::GaussianShape::ShapeInputOptions::sortShapes {true}

If there is more than 1 conformer for the input molecule, prune the shapes so that none of them are more similar to each other than the threshold. Default -1.0 means no pruning.

Definition at line 121 of file ShapeInput.h.

useColors

bool RDKit::GaussianShape::ShapeInputOptions::useColors

Initial value:

{
      true}

Definition at line 98 of file ShapeInput.h.

---

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

• ShapeInput.h