OBStericConformerFilter Class Reference [Conformer Searching]

A steric conformer filter class. More...

#include <openbabel/conformersearch.h>

Inheritance diagram for OBStericConformerFilter:

List of all members.

Public Member Functions
	OBStericConformerFilter (double cutoff)
bool	IsGood (const OBMol &mol, const RotorKey &key, double *coords)

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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

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Constructor & Destructor Documentation

OBStericConformerFilter

(

double

cutoff

)

[inline]

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Member Function Documentation

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.

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

• conformersearch.h
• conformersearch.cpp