RDKit::DGeomHelpers::Path14Configuration Struct Reference

A structure used to store planar 14 paths - cis/trans. More...

#include <BoundsMatrixBuilderDetails.h>

Public Member Functions
DistGeom::TorsionCandidates	toTorsionRange () const

Public Attributes
unsigned int	bid1
unsigned int	bid2
unsigned int	bid3
unsigned int	aid1
unsigned int	aid2
unsigned int	aid3
unsigned int	aid4
TorsionValue	value
Type14	type14
std::size_t	rSize = 0

Detailed Description

A structure used to store planar 14 paths - cis/trans.

Definition at line 76 of file BoundsMatrixBuilderDetails.h.

Member Function Documentation

toTorsionRange()

DistGeom::TorsionCandidates RDKit::DGeomHelpers::Path14Configuration::toTorsionRange ( ) const

inline

Definition at line 83 of file BoundsMatrixBuilderDetails.h.

References RDKit::DGeomHelpers::CIS, RDKit::DGeomHelpers::CISTRANS, RDKit::DGeomHelpers::CUSTOM, RDKit::DGeomHelpers::FLEXIBLE, M_PI, RDKit::DGeomHelpers::ringTorsion(), rSize, RDKit::DGeomHelpers::TRANS, and value.

Member Data Documentation

aid1

unsigned int RDKit::DGeomHelpers::Path14Configuration::aid1

Definition at line 78 of file BoundsMatrixBuilderDetails.h.

aid2

unsigned int RDKit::DGeomHelpers::Path14Configuration::aid2

Definition at line 78 of file BoundsMatrixBuilderDetails.h.

aid3

unsigned int RDKit::DGeomHelpers::Path14Configuration::aid3

Definition at line 78 of file BoundsMatrixBuilderDetails.h.

aid4

unsigned int RDKit::DGeomHelpers::Path14Configuration::aid4

Definition at line 78 of file BoundsMatrixBuilderDetails.h.

bid1

unsigned int RDKit::DGeomHelpers::Path14Configuration::bid1

Definition at line 77 of file BoundsMatrixBuilderDetails.h.

bid2

unsigned int RDKit::DGeomHelpers::Path14Configuration::bid2

Definition at line 77 of file BoundsMatrixBuilderDetails.h.

bid3

unsigned int RDKit::DGeomHelpers::Path14Configuration::bid3

Definition at line 77 of file BoundsMatrixBuilderDetails.h.

rSize

std::size_t RDKit::DGeomHelpers::Path14Configuration::rSize = 0

Definition at line 81 of file BoundsMatrixBuilderDetails.h.

Referenced by toTorsionRange().

type14

Type14 RDKit::DGeomHelpers::Path14Configuration::type14

Definition at line 80 of file BoundsMatrixBuilderDetails.h.

value

TorsionValue RDKit::DGeomHelpers::Path14Configuration::value

Definition at line 79 of file BoundsMatrixBuilderDetails.h.

Referenced by toTorsionRange().

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

• BoundsMatrixBuilderDetails.h