Open Babel: OBStericConformerFilter Class Reference

Public Member Functions

# 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.

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.

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

- conformersearch.h
- conformersearch.cpp

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