OBConformerFilter Class Reference
[Conformer Searching]

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

#include <openbabel/conformersearch.h>

Inheritance diagram for OBConformerFilter:
OBConformerFilters OBStericConformerFilter

List of all members.

Public Member Functions

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

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

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.

True if the conformer passes the filter.

Implemented in OBConformerFilters, and OBStericConformerFilter.

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