RDKit
Open-source cheminformatics and machine learning.
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RDKit::DGeomHelpers::TorsionValue Struct Reference

#include <BoundsMatrixBuilderDetails.h>

Public Attributes

TorsionType type = TorsionType::FLEXIBLE
std::optional< double > value = {}
std::optional< double > extraDist = {}
bool isForced = false

Detailed Description

Definition at line 47 of file BoundsMatrixBuilderDetails.h.

Member Data Documentation

◆ extraDist

std::optional<double> RDKit::DGeomHelpers::TorsionValue::extraDist = {}

Definition at line 50 of file BoundsMatrixBuilderDetails.h.

◆ isForced

bool RDKit::DGeomHelpers::TorsionValue::isForced = false

Definition at line 51 of file BoundsMatrixBuilderDetails.h.

◆ type

TorsionType RDKit::DGeomHelpers::TorsionValue::type = TorsionType::FLEXIBLE

Definition at line 48 of file BoundsMatrixBuilderDetails.h.

◆ value

std::optional<double> RDKit::DGeomHelpers::TorsionValue::value = {}

Definition at line 49 of file BoundsMatrixBuilderDetails.h.

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