OBConformerFilter Class Reference

- Main Page
- Related Pages
- Modules
- Namespaces
- Classes
- Files
- Examples

- Class List
- Class Index
- Class Hierarchy
- Class Members

Public Member Functions
OBConformerFilter Class Reference
Conformer Searching

`#include <openbabel/conformersearch.h>`

Inheritance diagram for OBConformerFilter:
[legend]

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 OBStericConformerFilter, and OBConformerFilters.

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

- conformersearch.h

All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines