Molassembler  3.0.0
Molecule graph and conformer library
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Scine::Molassembler::IO::LineNotation Class Reference

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

Note
The passed string has to include the InChI= prefix
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: