Molassembler  3.0.0
Molecule graph and conformer library
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IO.h File Reference

Input/output interface. More...

#include "Molassembler/Types.h"
#include "Utils/Typenames.h"
#include <string>
#include <vector>
Include dependency graph for IO.h:

Go to the source code of this file.

Data Structures

class  Scine::Molassembler::IO::LineNotation
 Provides Molecule instances from line notations of molecules such as SMILES and InChI. More...
 

Namespaces

 Scine::Molassembler
 Central library namespace.
 
 Scine::Molassembler::IO
 Input and output.
 

Functions

std::pair
< Utils::AtomCollection,
Utils::BondOrderCollection > 
Scine::Molassembler::IO::exchangeFormat (const Molecule &molecule, const AngstromPositions &angstromWrapper)
 Extract exchange format information from a molecule and positional data. More...
 
std::pair
< Utils::AtomCollection,
Utils::BondOrderCollection > 
Scine::Molassembler::IO::exchangeFormat (const Molecule &molecule, const Utils::PositionCollection &positions)
 
std::tuple
< Utils::AtomCollection,
Utils::BondOrderCollection,
std::vector< AtomIndex > > 
Scine::Molassembler::IO::shuffle (const Utils::AtomCollection &ac, const Utils::BondOrderCollection &bos)
 Applies a random atom index permutation to exchange data. More...
 
Molecule Scine::Molassembler::IO::read (const std::string &filename)
 Read a single molecule from a file. More...
 
std::vector< Molecule > Scine::Molassembler::IO::split (const std::string &filename)
 Read multiple molecules from a file. More...
 
void Scine::Molassembler::IO::write (const std::string &filename, const Molecule &molecule, const AngstromPositions &angstromWrapper)
 Writer function for various chemical formats. More...
 
void Scine::Molassembler::IO::write (const std::string &filename, const Molecule &molecule, const Utils::PositionCollection &positions)
 
void Scine::Molassembler::IO::write (const std::string &filename, const Molecule &molecule)
 Writer function for Molecule serializations and graphviz representations. More...
 

Detailed Description

Input/output interface.