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
	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, 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, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details. Contains main IO definitions of the library. Currently only supports MOLFile V2000 specification.