OBConformerFilter Class Reference [Conformer Searching]

Interface used by OBConformerSearch for filtering conformers. More...

#include <openbabel/conformersearch.h>

Inheritance diagram for OBConformerFilter:

List of all members.

Public Member Functions
virtual bool	IsGood (const OBMol &mol, const RotorKey &key, double *coords)=0

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Detailed Description

Interface used by OBConformerSearch for filtering conformers.

The OBConformerFilter class defines an interface used by the OBConformerSearch class. A conformer filter is used as a first selection method when generating conformers. A typical example is a steric filter to ensure atoms are never closer than some specified distance.

See also:

OBConformerSearch OBConformerFilters

Since:

2.3

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Member Function Documentation

virtual bool IsGood	(	const OBMol &	mol,
		const RotorKey &	key,
		double *	coords
	)			[pure 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.

Implemented in OBConformerFilters, and OBStericConformerFilter.

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

• conformersearch.h