BALL  1.5.0
Public Types | Public Member Functions | List of all members
BALL::FresnoTypes Class Reference

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

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 (AtomContainer *system)
 
virtual ~FresnoTypes ()
 
virtual bool setup ()
 
const HashMap< const Atom *, Size > * getTypeMap () const
 

Detailed Description

Definition at line 15 of file fresnoTypes.h.

Member Enumeration Documentation

◆ FresnoType

Enumerator
UNKNOWN 

Unknown type.

LIPOPHILIC 

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

HBOND_DONOR 

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

HBOND_ACCEPTOR_DONOR 

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

HBOND_ACCEPTOR 

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

HBOND_HYDROGEN 

H-bond hydrogen.

POLAR 

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

METAL 

Metal atoms.

Definition at line 33 of file fresnoTypes.h.

◆ TypeAssignment

Enumerator
ASSIGNMENT__ELDRIDGE 
ASSIGNMENT__FRESNO 

Definition at line 20 of file fresnoTypes.h.

Constructor & Destructor Documentation

◆ FresnoTypes()

BALL::FresnoTypes::FresnoTypes ( AtomContainer system)

◆ ~FresnoTypes()

virtual BALL::FresnoTypes::~FresnoTypes ( )
inlinevirtual

Definition at line 106 of file fresnoTypes.h.

Member Function Documentation

◆ getTypeMap()

const HashMap<const Atom*, Size>* BALL::FresnoTypes::getTypeMap ( ) const

◆ setup()

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