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core::chemical::sdf Namespace Reference

Classes

struct  addedH
 
class  elementToType
 
class  CtabBase
 
class  ctabV2000Parser
 
class  ctabV3000Parser
 
class  atomTyper
 
class  MolFileParser
 
struct  BondData
 
class  MolWriter
 
class  MolData
 
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

static basic::Tracer ctabParserTracer ("core.io.sdf.ctab_parser")
 
static basic::Tracer ctabParserTracer ("core.io.sdf.ctab_parser")
 
static basic::Tracer MolParserTracer ("core.chemical.sdf.mol_parser")
 
std::set< BondDataparse_bond_type_data (std::string raw_data)
 
std::map< core::Size, std::string > parse_atom_type_data (std::string raw_data)
 
static basic::Tracer MolDataTracer ("core.io.sdf.MolData")
 
static basic::Tracer SDFParserTracer ("core.io.sdf.sdf_parser")
 

Variables

static std::string const DEFAULT_ATOM_TYPE_ ="CH3"
 
static std::string const DEFAULT_MM_ATOM_TYPE_ ="X"
 
static elementToType element_to_default_type
 
static std::string const DEFAULT_ATOM_TYPE_ ="CH3"
 
static std::string const DEFAULT_MM_ATOM_TYPE_ ="X"
 
static elementToType element_to_default_type
 

Enumeration Type Documentation

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

Function Documentation

static basic::Tracer core::chemical::sdf::ctabParserTracer ( "core.io.sdf.ctab_parser"  )
static
static basic::Tracer core::chemical::sdf::ctabParserTracer ( "core.io.sdf.ctab_parser"  )
static
static basic::Tracer core::chemical::sdf::MolDataTracer ( "core.io.sdf.MolData"  )
static
static basic::Tracer core::chemical::sdf::MolParserTracer ( "core.chemical.sdf.mol_parser"  )
static
std::map< core::Size, std::string > core::chemical::sdf::parse_atom_type_data ( std::string  raw_data)
std::set< BondData > core::chemical::sdf::parse_bond_type_data ( std::string  raw_data)
static basic::Tracer core::chemical::sdf::SDFParserTracer ( "core.io.sdf.sdf_parser"  )
static

Variable Documentation

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
std::string const core::chemical::sdf::DEFAULT_MM_ATOM_TYPE_ ="X"
static
elementToType core::chemical::sdf::element_to_default_type
static
elementToType core::chemical::sdf::element_to_default_type
static