Compound Class Reference

Knows about the atoms and bonds of a chemical compounds. More...

#include <compound.hh>

Public Member Functions
	Compound (const String &id)
const String &	GetID () const
void	SetOneLetterCode (char olc)
char	GetOneLetterCode () const
void	SetChemClass (mol::ChemClass chem_class)
mol::ChemClass	GetChemClass () const
bool	IsPeptideLinking () const
void	AddAtom (const AtomSpec &atom)
void	AddBond (const BondSpec &bond)
const AtomSpecList &	GetAtomSpecs () const
int	GetAtomSpecIndex (const String &name) const
const String &	GetFormula ()
void	SetFormula (const String &formula)
const BondSpecList &	GetBondSpecs () const
const Date &	GetModificationDate () const
const Date &	GetCreationDate () const
void	SetModificationDate (const Date &mod_date)
void	SetCreationDate (const Date &creation_date)

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Detailed Description

Knows about the atoms and bonds of a chemical compounds.

Definition at line 113 of file compound.hh.

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Constructor & Destructor Documentation

Compound

(

const String &

id

)

[inline]

Definition at line 115 of file compound.hh.

---

Member Function Documentation

void AddAtom

(

const AtomSpec &

atom

)

[inline]

Definition at line 148 of file compound.hh.

void AddBond

(

const BondSpec &

bond

)

[inline]

Definition at line 152 of file compound.hh.

int GetAtomSpecIndex

(

const String &

name

)

const

const AtomSpecList& GetAtomSpecs

(

)

const [inline]

Definition at line 156 of file compound.hh.

const BondSpecList& GetBondSpecs

(

)

const [inline]

Definition at line 166 of file compound.hh.

mol::ChemClass GetChemClass

(

)

const [inline]

Definition at line 141 of file compound.hh.

const Date& GetCreationDate

(

)

const [inline]

Definition at line 173 of file compound.hh.

const String& GetFormula

(

)

[inline]

Definition at line 162 of file compound.hh.

const String& GetID

(

)

const [inline]

three-letter code that is unique for every compound

Definition at line 120 of file compound.hh.

const Date& GetModificationDate

(

)

const [inline]

Definition at line 169 of file compound.hh.

char GetOneLetterCode

(

)

const [inline]

one letter code, if available.

For compounds without a defined one-letter code, the code is set to "?". One letter codes are ambigous. For instance, both glycine and guanosine have G as their one-letter code.

Definition at line 133 of file compound.hh.

bool IsPeptideLinking

(

)

const [inline]

Definition at line 145 of file compound.hh.

void SetChemClass

(

mol::ChemClass

chem_class

)

[inline]

Definition at line 137 of file compound.hh.

void SetCreationDate

(

const Date &

creation_date

)

[inline]

Definition at line 183 of file compound.hh.

void SetFormula

(

const String &

formula

)

[inline]

Definition at line 164 of file compound.hh.

void SetModificationDate

(

const Date &

mod_date

)

[inline]

Definition at line 178 of file compound.hh.

void SetOneLetterCode

(

char

olc

)

[inline]

Definition at line 124 of file compound.hh.

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

• stage/include/ost/conop/compound.hh