OBRMSDConformerScore Class Reference

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Public Types | Public Member Functions
OBRMSDConformerScore Class Reference
Conformer Searching

`#include <openbabel/conformersearch.h>`

Inheritance diagram for OBRMSDConformerScore:
[legend]

List of all members.

## Public Types
enum | Preferred { HighScore, LowScore }
enum | Convergence { Highest, Lowest, Sum, Average }
## Public Member Functions
Preferred | GetPreferred ()
Convergence | GetConvergence ()
double | Score (OBMol &mol, unsigned int index, const RotorKeys &keys, const std::vector< double * > &conformers)

## Detailed Description

A RMSD conformer scoring class.

Score conformers by the RMSD between the conformer with specified index and the closest conformer. This results in a diverse set of conformers.

Since:
  2.3

## Member Enumeration Documentation

enum Preferred`[inherited]`

Conformer scores can be preferably high or low.

Enumerator:

  HighScore |
  LowScore |

enum Convergence`[inherited]`

Convergence criteria used.

Enumerator:

  Highest |
  Lowest |
  Sum |
  Average |

## Member Function Documentation

Preferred GetPreferred | ( |  | ) | `[inline, virtual]`

Preferred order for subclass scoring function.

Implements OBConformerScore.

Convergence GetConvergence | ( |  | ) | `[inline, virtual]`

Convergence criteria for subclass scoring function.

Implements OBConformerScore.

double Score | ( | OBMol & | mol,
|  | unsigned int | index,
|  | const RotorKeys & | keys,
|  | const std::vector< double * > & | conformers
| ) |  | `[virtual]`

Score an individual conformer specified by index.

Implements OBConformerScore.

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

- conformersearch.h
- conformersearch.cpp

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