BALL  1.4.1
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Public Types | Public Member Functions | List of all members
BALL::FresnoTypes Class Reference

#include <BALL/SCORING/TYPES/fresnoTypes.h>

Inheritance diagram for BALL::FresnoTypes:
BALL::ScoringTypes

Public Types

enum  TypeAssignment { ASSIGNMENT__ELDRIDGE, ASSIGNMENT__FRESNO }
enum  FresnoType {
  UNKNOWN, LIPOPHILIC, HBOND_DONOR, HBOND_ACCEPTOR_DONOR,
  HBOND_ACCEPTOR, HBOND_HYDROGEN, POLAR, METAL
}

Public Member Functions

 FresnoTypes (ScoringComponent &sc)
virtual bool setup ()
- Public Member Functions inherited from BALL::ScoringTypes
 ScoringTypes ()
 ScoringTypes (const ScoringTypes &st)
 ScoringTypes (const ScoringComponent &sc)
virtual ~ScoringTypes ()
virtual void clear ()
const HashMap< const Atom
*, Size > & 
getTypeMap () const

Additional Inherited Members

- Protected Attributes inherited from BALL::ScoringTypes
const ScoringComponentscoring_component_
HashMap< const Atom *, Sizetype_map_

Detailed Description

Definition at line 8 of file fresnoTypes.h.

Member Enumeration Documentation

Enumerator:
UNKNOWN 

Unknown type.

LIPOPHILIC 

Lipophilic atom. Defined as: {itemize} chlorine, bromine and iodine atoms which are not ions sulphurs which are not acceptor or polar carbons which are not polar {itemize}

HBOND_DONOR 

H-bond donor atom. Defined as: {itemize} nitrogens with hydrogens attached hydrogens attached to oxygon or nitrogen {itemize}

HBOND_ACCEPTOR_DONOR 

H-bond donor/acceptor atom. Defined as: {itemize} oxygens attached to hydrogen atoms imine nitrogen (i. e. C=NH nitrogen) {itemize}

HBOND_ACCEPTOR 

H-bond acceptor atom. Defined as: {itemize} oxygenz not attached to hydrogen nitrogens with no hydrogens attached and one ore two bonds halogens which are ions sulphurs wiht only one connection {itemize}

HBOND_HYDROGEN 

H-bond hydrogen.

POLAR 

Polar (non H-bonding) atoms. Defined as: {itemize} nitrogens with no hydrogens attached and more than two bonds phosphorus sulphurs attached to one or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) carbons attached to two or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) carbons in nitriles or carbonyls nitrogens with no hydrogens and four binds flourine atoms {itemize}

METAL 

Metal atoms.

Definition at line 29 of file fresnoTypes.h.

Enumerator:
ASSIGNMENT__ELDRIDGE 
ASSIGNMENT__FRESNO 

Definition at line 15 of file fresnoTypes.h.

Constructor & Destructor Documentation

BALL::FresnoTypes::FresnoTypes ( ScoringComponent sc)

Member Function Documentation

virtual bool BALL::FresnoTypes::setup ( )
virtual

Reimplemented from BALL::ScoringTypes.