#include <openbabel/conformersearch.h>

Inheritance diagram for OBStericConformerFilter:

Public Member Functions
	OBStericConformerFilter ()

	OBStericConformerFilter (double cutoff, double vdw_factor=0.5, bool check_hydrogens=true)

bool	IsGood (const OBMol &mol, const RotorKey &key, double *coords)

Detailed Description

A steric conformer filter class.

The OBStericConformerFilter class is the default filter used by OBConformerSearch. The filter removes all molecules which have at least 2 atoms closer together than the specified distance.

Since: 2.3

Constructor & Destructor Documentation

◆ OBStericConformerFilter() [1/2]

OBStericConformerFilter ( )

Referenced by OBConformerSearch::OBConformerSearch().

◆ OBStericConformerFilter() [2/2]

OBStericConformerFilter	(	double	cutoff,
		double	vdw_factor = `0.5`,
		bool	check_hydrogens = `true`
	)

Member Function Documentation

◆ IsGood()

bool IsGood	(	const OBMol &	mol,
		const RotorKey &	key,
		double *	coords
	)

virtual

Check if a conformer is good (i.e. passes the filter). The molecule, rotor key and coords are passed as parameters to this function and can be used for checking the confoormer.

Returns: True if the conformer passes the filter.

Implements OBConformerFilter.

Referenced by OBConformerSearch::GetConformers(), and OBConformerSearch::Setup().

The documentation for this class was generated from the following files: