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)

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.


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.

True if the conformer passes the filter.

Implements OBConformerFilter.

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