Provides Molecule instances from line notations of molecules such as SMILES and InChI. More...

#include <IO.h>

Static Public Member Functions
static const bool &	enabled ()
	Checks whether the `obabel` binary is found in your path. More...

static Molecule	fromCanonicalSMILES (const std::string &can)
	Construct a single molecule from a canonical SMILES string. More...

static Molecule	fromIsomericSMILES (const std::string &smi)
	Construct a single molecule from an isomeric SMILES string. More...

static Molecule	fromInChI (const std::string &inchi)
	Construct a single molecule from an InChI string. More...

Static Private Member Functions
static Molecule	fromFormat (const std::string &lineNotation, const std::string &format)

Detailed Description

Provides Molecule instances from line notations of molecules such as SMILES and InChI.

Member Function Documentation

static const bool& Scine::Molassembler::IO::LineNotation::enabled ( )

static

Checks whether the obabel binary is found in your path.

Complexity \(\Theta(1)\)

static Molecule Scine::Molassembler::IO::LineNotation::fromCanonicalSMILES ( const std::string & can )

static

Construct a single molecule from a canonical SMILES string.

Complexity \(\Theta(N)\) presumably, depends on OpenBabel

static Molecule Scine::Molassembler::IO::LineNotation::fromInChI ( const std::string & inchi )

static

Construct a single molecule from an InChI string.

Complexity \(\Theta(N)\) presumably, depends on OpenBabel

static Molecule Scine::Molassembler::IO::LineNotation::fromIsomericSMILES ( const std::string & smi )

static

Construct a single molecule from an isomeric SMILES string.

Complexity \(\Theta(N)\) presumably, depends on OpenBabel

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