RDKit::AtomMonomerInfo Class Reference

The abstract base class for atom-level monomer info. More...

#include <MonomerInfo.h>

Inheritance diagram for RDKit::AtomMonomerInfo:

Public Types
enum	AtomMonomerType { UNKNOWN = 0 , PDBRESIDUE , OTHER }

Public Member Functions
virtual	~AtomMonomerInfo ()
	AtomMonomerInfo ()=default
	AtomMonomerInfo (AtomMonomerType typ, std::string nm="", std::string residueName="", int resNum=0, std::string chainId="", std::string monomerClass="")
	AtomMonomerInfo (const AtomMonomerInfo &other)=default
const std::string &	getName () const
void	setName (const std::string &nm)
AtomMonomerType	getMonomerType () const
void	setMonomerType (AtomMonomerType typ)
const std::string &	getChainId () const
void	setChainId (const std::string &val)
int	getResidueNumber () const
void	setResidueNumber (int val)
const std::string &	getResidueName () const
void	setResidueName (const std::string &val)
const std::string &	getMonomerClass () const
void	setMonomerClass (const std::string &val)
virtual AtomMonomerInfo *	copy () const

Detailed Description

The abstract base class for atom-level monomer info.

Definition at line 26 of file MonomerInfo.h.

Member Enumeration Documentation

AtomMonomerType

enum RDKit::AtomMonomerInfo::AtomMonomerType

Enumerator
UNKNOWN
PDBRESIDUE
OTHER

Definition at line 28 of file MonomerInfo.h.

Constructor & Destructor Documentation

~AtomMonomerInfo()

virtual RDKit::AtomMonomerInfo::~AtomMonomerInfo ( )

inlinevirtual

Definition at line 30 of file MonomerInfo.h.

AtomMonomerInfo() [1/3]

RDKit::AtomMonomerInfo::AtomMonomerInfo ( )

default

Referenced by AtomMonomerInfo(), RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo(), RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo(), copy(), and RDKit::AtomPDBResidueInfo::copy().

AtomMonomerInfo() [2/3]

RDKit::AtomMonomerInfo::AtomMonomerInfo ( AtomMonomerType typ, std::string nm = "", std::string residueName = "", int resNum = 0, std::string chainId = "", std::string monomerClass = "" )

inline

Parameters

typ	the 'type' of monomer this represents: UNKNOWN default for base class PDBRESIDUE set when AtomPDBResidueInfo is instantiated OTHER
nm	the atom name (e.g. "CA" using PDB atom naming)
residueName	the residue name (e.g. "ALA")
resNum	the residue number (e.g. 12)
chainId	the chain identifier (e.g. "A", "Heavy", "PEPTIDE1")
monomerClass	further classification of the monomer (e.g, "LGRP", "LINK")

Definition at line 45 of file MonomerInfo.h.

AtomMonomerInfo() [3/3]

RDKit::AtomMonomerInfo::AtomMonomerInfo ( const AtomMonomerInfo & other )

default

References AtomMonomerInfo().

Member Function Documentation

copy()

virtual AtomMonomerInfo * RDKit::AtomMonomerInfo::copy ( ) const

inlinevirtual

Reimplemented in RDKit::AtomPDBResidueInfo.

Definition at line 65 of file MonomerInfo.h.

References AtomMonomerInfo().

getChainId()

const std::string & RDKit::AtomMonomerInfo::getChainId ( ) const

inline

Definition at line 56 of file MonomerInfo.h.

getMonomerClass()

const std::string & RDKit::AtomMonomerInfo::getMonomerClass ( ) const

inline

Definition at line 62 of file MonomerInfo.h.

getMonomerType()

AtomMonomerType RDKit::AtomMonomerInfo::getMonomerType ( ) const

inline

Definition at line 54 of file MonomerInfo.h.

getName()

const std::string & RDKit::AtomMonomerInfo::getName ( ) const

inline

Definition at line 52 of file MonomerInfo.h.

getResidueName()

const std::string & RDKit::AtomMonomerInfo::getResidueName ( ) const

inline

Definition at line 60 of file MonomerInfo.h.

getResidueNumber()

int RDKit::AtomMonomerInfo::getResidueNumber ( ) const

inline

Definition at line 58 of file MonomerInfo.h.

setChainId()

void RDKit::AtomMonomerInfo::setChainId ( const std::string & val )

inline

Definition at line 57 of file MonomerInfo.h.

setMonomerClass()

void RDKit::AtomMonomerInfo::setMonomerClass ( const std::string & val )

inline

Definition at line 63 of file MonomerInfo.h.

setMonomerType()

void RDKit::AtomMonomerInfo::setMonomerType ( AtomMonomerType typ )

inline

Definition at line 55 of file MonomerInfo.h.

setName()

void RDKit::AtomMonomerInfo::setName ( const std::string & nm )

inline

Definition at line 53 of file MonomerInfo.h.

setResidueName()

void RDKit::AtomMonomerInfo::setResidueName ( const std::string & val )

inline

Definition at line 61 of file MonomerInfo.h.

setResidueNumber()

void RDKit::AtomMonomerInfo::setResidueNumber ( int val )

inline

Definition at line 59 of file MonomerInfo.h.

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

• MonomerInfo.h