BondOrderOptions Struct Reference

#include <bondorderperception.h>

Public Attributes
bool	useGeometry = true
std::size_t	stepBudgetPerComponent = 100000

Detailed Description

Settings for Molecule::perceiveBondOrders().

Member Data Documentation

useGeometry

bool useGeometry = true

Use the 3D coordinates, when the molecule has them, to decide which of several equally valid assignments to try first (see Molecule::perceiveBondOrders()). Never changes whether a valid assignment is found.

stepBudgetPerComponent

std::size_t stepBudgetPerComponent = 100000

How many branching steps the search may spend on each connected group of unsaturated atoms before giving that group up. Isolated double and triple bonds are settled by propagation alone, but rings and other conjugated systems need branching: benzene and naphthalene take one step, biphenyl two, coronene five. A budget of zero therefore fails every group that propagation cannot settle.

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

• bondorderperception.h