core::chemical::sdf Namespace Reference

Classes
struct	addedH
class	atomTyper
struct	BondData
class	CtabBase
class	ctabV2000Parser
class	ctabV3000Parser
class	elementToType
class	MolData
class	MolFileParser
class	MolWriter
class	SDFParser
class	V2Parser
class	V3Parser

Enumerations
enum	typerBond {   Csingle =0, Cdouble =1, Ctriple =2, Caro =3,   Nsingle =4, Ndouble =5, Ntriple =6, Naro =7,   Osingle =8, Odouble =9, Oaro =11, Hsingle =12,   AroBonds =13 }

Functions
std::set< BondData >	parse_bond_type_data (std::string raw_data)
std::map< core::Size, std::string >	parse_atom_type_data (std::string raw_data)

Variables
static basic::Tracer	ctabParserTracer ("core.io.sdf.ctab_parser")
static std::string const	DEFAULT_ATOM_TYPE_ ="CH3"
static std::string const	DEFAULT_MM_ATOM_TYPE_ ="X"
static elementToType	element_to_default_type
static basic::Tracer	ctabParserTracer ("core.io.sdf.ctab_parser")
static std::string const	DEFAULT_ATOM_TYPE_ ="CH3"
static std::string const	DEFAULT_MM_ATOM_TYPE_ ="X"
static elementToType	element_to_default_type
static basic::Tracer	MolParserTracer ("core.chemical.sdf.mol_parser")
static basic::Tracer	tr ("core.chemical.sdf.mol_writer")
static basic::Tracer	MolDataTracer ("core.io.sdf.MolData")
static basic::Tracer	SDFParserTracer ("core.io.sdf.sdf_parser")

Enumeration Type Documentation

enum core::chemical::sdf::typerBond

Enumerator
Csingle
Cdouble
Ctriple
Caro
Nsingle
Ndouble
Ntriple
Naro
Osingle
Odouble
Oaro
Hsingle
AroBonds

Function Documentation

std::map< core::Size, std::string > core::chemical::sdf::parse_atom_type_data

(

std::string

raw_data

)

References utility::string_split(), and utility::trim().

Referenced by core::chemical::sdf::CtabBase::CtabBase().

std::set< BondData > core::chemical::sdf::parse_bond_type_data

(

std::string

raw_data

)

References utility::from_string(), utility::split(), utility::string_split(), and type.

Referenced by core::chemical::sdf::CtabBase::CtabBase().

Variable Documentation

basic::Tracer core::chemical::sdf::ctabParserTracer("core.io.sdf.ctab_parser")

static

Referenced by core::chemical::sdf::ctabV2000Parser::ParseAtom(), core::chemical::sdf::ctabV2000Parser::ParseBond(), and core::chemical::sdf::ctabV2000Parser::ParseTable().

basic::Tracer core::chemical::sdf::ctabParserTracer("core.io.sdf.ctab_parser")

static

std::string const core::chemical::sdf::DEFAULT_ATOM_TYPE_ ="CH3"

static

std::string const core::chemical::sdf::DEFAULT_ATOM_TYPE_ ="CH3"

static

std::string const core::chemical::sdf::DEFAULT_MM_ATOM_TYPE_ ="X"

static

Referenced by core::chemical::sdf::V2Parser::ParseAtom(), core::chemical::sdf::V3Parser::ParseAtom(), core::chemical::sdf::ctabV2000Parser::ParseAtom(), core::chemical::sdf::ctabV2000Parser::set_atom_type(), and core::chemical::sdf::ctabV3000Parser::set_atom_type().

std::string const core::chemical::sdf::DEFAULT_MM_ATOM_TYPE_ ="X"

static

elementToType core::chemical::sdf::element_to_default_type

static

Referenced by core::chemical::sdf::V2Parser::ParseAtom(), core::chemical::sdf::V3Parser::ParseAtom(), core::chemical::sdf::ctabV2000Parser::ParseAtom(), and core::chemical::sdf::ctabV3000Parser::ParseAtom().

elementToType core::chemical::sdf::element_to_default_type

static

basic::Tracer core::chemical::sdf::MolDataTracer("core.io.sdf.MolData")

static

Referenced by core::chemical::sdf::MolData::print().

basic::Tracer core::chemical::sdf::MolParserTracer("core.chemical.sdf.mol_parser")

static

Referenced by core::chemical::sdf::MolFileParser::GetResidueTypeOP(), core::chemical::sdf::MolFileParser::MolFileParser(), and core::chemical::sdf::MolFileParser::parse_mol_file().

basic::Tracer core::chemical::sdf::SDFParserTracer("core.io.sdf.sdf_parser")

static

Referenced by core::chemical::sdf::SDFParser::GenerateResidues().

basic::Tracer core::chemical::sdf::tr("core.chemical.sdf.mol_writer")

static