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
Since:
2.3

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.


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