OBStericConformerFilter Class Reference
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A steric conformer filter class. More...

#include <openbabel/conformersearch.h>

Inheritance diagram for OBStericConformerFilter:
OBConformerFilter

List of all members.

Public Member Functions

 OBStericConformerFilter (double cutoff)
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 ( double  cutoff ) [inline]

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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