CDPL::ConfGen::FragmentLibraryEntry Class Reference

Data structure representing a single entry of a conformer generation fragment library. More...

#include <FragmentLibraryEntry.hpp>

Public Types
typedef std::shared_ptr< FragmentLibraryEntry >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated FragmentLibraryEntry instances. More...
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData >	ConstConformerIterator
	A constant iterator over the stored conformers (dereferences to const ConformerData). More...
typedef boost::indirect_iterator< ConformerDataArray::iterator, ConformerData >	ConformerIterator
	A mutable iterator over the stored conformers (dereferences to ConformerData). More...

Public Member Functions
	FragmentLibraryEntry ()
	Constructs an empty FragmentLibraryEntry instance. More...
void	setHashCode (std::uint64_t hash_code)
	Sets the hash code identifying the entry within the FragmentLibrary. More...
std::uint64_t	getHashCode () const
	Returns the hash code identifying the entry within the FragmentLibrary. More...
void	setSMILES (const std::string &smiles)
	Sets the canonical SMILES string describing the stored fragment. More...
const std::string &	getSMILES () const
	Returns the canonical SMILES string describing the stored fragment. More...
void	clearConformers ()
	Removes all stored conformers from the entry. More...
std::size_t	getNumAtoms () const
	Returns the number of atoms of the stored fragment. More...
std::size_t	getNumConformers () const
	Returns the number of stored conformers. More...
void	addConformer (const ConformerData::SharedPointer &conf_data)
	Appends the given conformer to the entry. More...
const ConformerData &	getConformer (std::size_t idx) const
	Returns a const reference to the stored conformer at index idx. More...
ConformerData &	getConformer (std::size_t idx)
	Returns a reference to the stored conformer at index idx. More...
ConstConformerIterator	getConformersBegin () const
	Returns a constant iterator pointing to the first stored conformer. More...
ConstConformerIterator	getConformersEnd () const
	Returns a constant iterator pointing one past the last stored conformer. More...
ConformerIterator	getConformersBegin ()
	Returns a mutable iterator pointing to the first stored conformer. More...
ConformerIterator	getConformersEnd ()
	Returns a mutable iterator pointing one past the last stored conformer. More...
ConstConformerIterator	begin () const
	Returns a constant iterator pointing to the first stored conformer (range-based for support). More...
ConstConformerIterator	end () const
	Returns a constant iterator pointing one past the last stored conformer (range-based for support). More...
ConformerIterator	begin ()
	Returns a mutable iterator pointing to the first stored conformer (range-based for support). More...
ConformerIterator	end ()
	Returns a mutable iterator pointing one past the last stored conformer (range-based for support). More...
const ConformerDataArray &	getData () const
	Returns a const reference to the underlying array of conformer-data smart pointers. More...

Detailed Description

Data structure representing a single entry of a conformer generation fragment library.

Each entry is identified by the hash code of the associated ConfGen::CanonicalFragment and stores the canonical SMILES string plus a list of ConformerData instances (one per stored conformer).

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<FragmentLibraryEntry> CDPL::ConfGen::FragmentLibraryEntry::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated FragmentLibraryEntry instances.

ConstConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> CDPL::ConfGen::FragmentLibraryEntry::ConstConformerIterator

A constant iterator over the stored conformers (dereferences to const ConformerData).

ConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::iterator, ConformerData> CDPL::ConfGen::FragmentLibraryEntry::ConformerIterator

A mutable iterator over the stored conformers (dereferences to ConformerData).

Constructor & Destructor Documentation

FragmentLibraryEntry()

CDPL::ConfGen::FragmentLibraryEntry::FragmentLibraryEntry

(

)

Constructs an empty FragmentLibraryEntry instance.

Member Function Documentation

setHashCode()

void CDPL::ConfGen::FragmentLibraryEntry::setHashCode

(

std::uint64_t

hash_code

)

Sets the hash code identifying the entry within the FragmentLibrary.

Parameters

hash_code

The new hash code.

getHashCode()

std::uint64_t CDPL::ConfGen::FragmentLibraryEntry::getHashCode

(

)

const

Returns the hash code identifying the entry within the FragmentLibrary.

Returns

The hash code.

setSMILES()

void CDPL::ConfGen::FragmentLibraryEntry::setSMILES

(

const std::string &

smiles

)

Sets the canonical SMILES string describing the stored fragment.

Parameters

smiles

The new SMILES string.

getSMILES()

const std::string& CDPL::ConfGen::FragmentLibraryEntry::getSMILES

(

)

const

Returns the canonical SMILES string describing the stored fragment.

Returns

A const reference to the SMILES string.

clearConformers()

void CDPL::ConfGen::FragmentLibraryEntry::clearConformers

(

)

Removes all stored conformers from the entry.

getNumAtoms()

std::size_t CDPL::ConfGen::FragmentLibraryEntry::getNumAtoms

(

)

const

Returns the number of atoms of the stored fragment.

Returns

The number of atoms (zero if no conformer has been added yet).

getNumConformers()

std::size_t CDPL::ConfGen::FragmentLibraryEntry::getNumConformers

(

)

const

Returns the number of stored conformers.

Returns

The number of stored conformers.

addConformer()

void CDPL::ConfGen::FragmentLibraryEntry::addConformer

(

const ConformerData::SharedPointer &

conf_data

)

Appends the given conformer to the entry.

Parameters

conf_data

A smart pointer to the conformer data to add.

getConformer() [1/2]

const ConformerData& CDPL::ConfGen::FragmentLibraryEntry::getConformer

(

std::size_t

idx

)

const

Returns a const reference to the stored conformer at index idx.

Parameters

idx	The zero-based conformer index.

Returns

A const reference to the conformer.

Exceptions

Base::IndexError

if the number of stored conformers is zero or idx is not in the range [0, getNumConformers() - 1].

getConformer() [2/2]

ConformerData& CDPL::ConfGen::FragmentLibraryEntry::getConformer

(

std::size_t

idx

)

Returns a reference to the stored conformer at index idx.

Parameters

idx	The zero-based conformer index.

Returns

A reference to the conformer.

Exceptions

Base::IndexError

if the number of stored conformers is zero or idx is not in the range [0, getNumConformers() - 1].

getConformersBegin() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersBegin

(

)

const

Returns a constant iterator pointing to the first stored conformer.

Returns

A constant iterator pointing to the first conformer.

getConformersEnd() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersEnd

(

)

const

Returns a constant iterator pointing one past the last stored conformer.

Returns

A constant iterator pointing one past the last conformer.

getConformersBegin() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersBegin

(

)

Returns a mutable iterator pointing to the first stored conformer.

Returns

A mutable iterator pointing to the first conformer.

getConformersEnd() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::getConformersEnd

(

)

Returns a mutable iterator pointing one past the last stored conformer.

Returns

A mutable iterator pointing one past the last conformer.

begin() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::begin

(

)

const

Returns a constant iterator pointing to the first stored conformer (range-based for support).

Returns

A constant iterator pointing to the first conformer.

end() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentLibraryEntry::end

(

)

const

Returns a constant iterator pointing one past the last stored conformer (range-based for support).

Returns

A constant iterator pointing one past the last conformer.

begin() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::begin

(

)

Returns a mutable iterator pointing to the first stored conformer (range-based for support).

Returns

A mutable iterator pointing to the first conformer.

end() [2/2]

ConformerIterator CDPL::ConfGen::FragmentLibraryEntry::end

(

)

Returns a mutable iterator pointing one past the last stored conformer (range-based for support).

Returns

A mutable iterator pointing one past the last conformer.

getData()

const ConformerDataArray& CDPL::ConfGen::FragmentLibraryEntry::getData

(

)

const

Returns a const reference to the underlying array of conformer-data smart pointers.

Returns

A const reference to the conformer-data array.

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

• FragmentLibraryEntry.hpp