ccp4srs  Version 1.0.0
Public Member Functions | Protected Attributes | List of all members
ccp4srs::Smiles Class Reference

#include <ccp4srs_smiles.h>

Public Member Functions

 Smiles ()
 
virtual ~Smiles ()
 
void freeSmiles ()
 
int readFromCIF_rcsb (mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr program)
 
bool isEmpty ()
 
mmdb::cpstr getVersion ()
 
mmdb::cpstr getSmiles ()
 
mmdb::cpstr getCanonical ()
 
mmdb::cpstr getInChI ()
 
mmdb::cpstr getInChIKey ()
 
void copy (PSmiles smiles)
 
void write_mem (PMemIO memIO, int version)
 
bool read_mem (PMemIO memIO, int version, bool *Ok=NULL)
 

Protected Attributes

mmdb::pstr ver
 software version More...
 
mmdb::pstr plain
 plain smiles More...
 
mmdb::pstr canonical
 canonical smiles More...
 

Constructor & Destructor Documentation

ccp4srs::Smiles::Smiles ( )

< software version

< plain smiles

< canonical smiles

ccp4srs::Smiles::~Smiles ( )
virtual

Member Function Documentation

void ccp4srs::Smiles::copy ( PSmiles  smiles)
void ccp4srs::Smiles::freeSmiles ( )

< software version

< plain smiles

< canonical smiles

mmdb::cpstr ccp4srs::Smiles::getCanonical ( )
inline
mmdb::cpstr ccp4srs::Smiles::getInChI ( )
inline
mmdb::cpstr ccp4srs::Smiles::getInChIKey ( )
inline
mmdb::cpstr ccp4srs::Smiles::getSmiles ( )
inline
mmdb::cpstr ccp4srs::Smiles::getVersion ( )
inline
bool ccp4srs::Smiles::isEmpty ( )
bool ccp4srs::Smiles::read_mem ( PMemIO  memIO,
int  version,
bool *  Ok = NULL 
)
int ccp4srs::Smiles::readFromCIF_rcsb ( mmdb::mmcif::PLoop  mmCIFLoop,
mmdb::cpstr  program 
)
void ccp4srs::Smiles::write_mem ( PMemIO  memIO,
int  version 
)

Member Data Documentation

mmdb::pstr ccp4srs::Smiles::canonical
protected

canonical smiles

mmdb::pstr ccp4srs::Smiles::plain
protected

plain smiles

mmdb::pstr ccp4srs::Smiles::ver
protected

software version


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