Rosetta 3.4
Classes | Enumerations | Functions | Variables
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 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

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::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

static std::string const core::chemical::sdf::DEFAULT_ATOM_TYPE_ = "CH3" [static]
static std::string const core::chemical::sdf::DEFAULT_MM_ATOM_TYPE_ = "X" [static]
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