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.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. Contains main IO definitions of the library. Currently only supports MOLFile V2000 specification.