core::chemical::sdf::MolData Class Reference

#include <MolData.hh>

Collaboration diagram for core::chemical::sdf::MolData:

Public Member Functions
	MolData ()
virtual	~MolData ()
void	parse_mol_data (utility::vector1< std::string > const &file_lines)
core::Size	size ()
void	clear ()
std::string	get_mol_data (std::string const &key) const
utility::vector1< std::string >	get_mol_data_string_vector (std::string const &key, char const &splitter) const
void	print () const

Private Attributes
std::map< std::string, std::string >	mol_data_map_

Detailed Description

Definition at line 26 of file MolData.hh.

Constructor & Destructor Documentation

core::chemical::sdf::MolData::MolData

(

)

Definition at line 31 of file MolData.cc.

core::chemical::sdf::MolData::~MolData ( )

virtual

Definition at line 36 of file MolData.cc.

Member Function Documentation

void core::chemical::sdf::MolData::clear

(

)

Definition at line 46 of file MolData.cc.

References mol_data_map_.

std::string core::chemical::sdf::MolData::get_mol_data

(

std::string const &

key)

const

Definition at line 77 of file MolData.cc.

References mol_data_map_.

Referenced by core::chemical::sdf::CtabBase::CtabBase(), and core::chemical::sdf::MolFileParser::FindNbrAtom().

utility::vector1< std::string > core::chemical::sdf::MolData::get_mol_data_string_vector	(	std::string const &	key,
		char const &	splitter
	)		const

Definition at line 89 of file MolData.cc.

References mol_data_map_.

Referenced by protocols::qsar::qsarMap::fill_from_mol_data(), and core::chemical::sdf::ctabV3000Parser::ParseAtomTypeData().

void core::chemical::sdf::MolData::parse_mol_data

(

utility::vector1< std::string > const &

file_lines)

Definition at line 51 of file MolData.cc.

References mol_data_map_.

Referenced by core::chemical::sdf::MolFileParser::parse_mol_file().

void core::chemical::sdf::MolData::print

(

)

const

Definition at line 104 of file MolData.cc.

References mol_data_map_.

core::Size core::chemical::sdf::MolData::size

(

)

Definition at line 41 of file MolData.cc.

References mol_data_map_.

Member Data Documentation

std::map<std::string,std::string> core::chemical::sdf::MolData::mol_data_map_

private

Definition at line 38 of file MolData.hh.

Referenced by clear(), get_mol_data(), get_mol_data_string_vector(), parse_mol_data(), print(), and size().

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

• src/core/chemical/sdf/MolData.hh
• src/core/chemical/sdf/MolData.cc