core::chemical::sdf::MolFileIOReader Class Reference

#include <MolFileIOReader.hh>

Inheritance diagram for core::chemical::sdf::MolFileIOReader:

Public Member Functions
	MolFileIOReader ()
	~MolFileIOReader () override
utility::vector1 < MolFileIOMoleculeOP >	parse_file (std::string const &filename, std::string type="", core::Size n_entries=0)
	parse file, with the possibility of type autodetection. More...
utility::vector1 < MolFileIOMoleculeOP >	parse_file (std::istream &file, std::string type, core::Size n_entries=0)
	parse file from stream, type must be specified. More...

Constructor & Destructor Documentation

core::chemical::sdf::MolFileIOReader::MolFileIOReader ( )

default

core::chemical::sdf::MolFileIOReader::~MolFileIOReader ( )

overridedefault

Member Function Documentation

utility::vector1< MolFileIOMoleculeOP > core::chemical::sdf::MolFileIOReader::parse_file	(	std::string const &	filename,
		std::string	type = "",
		core::Size	n_entries = 0
	)

parse file, with the possibility of type autodetection.

This has to take a filename, as autodetection of file type may require reopening the file

References core::chemical::sdf::TR().

Referenced by core::chemical::sdf::convert_to_ResidueTypes(), and core::chemical::GlobalResidueTypeSet::extra_nonparam_restypes_from_commandline().

utility::vector1< MolFileIOMoleculeOP > core::chemical::sdf::MolFileIOReader::parse_file	(	std::istream &	file,
		std::string	type,
		core::Size	n_entries = 0
	)

parse file from stream, type must be specified.

References core::chemical::sdf::SDFParser::parse(), and core::chemical::sdf::TR().

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

• src/core/chemical/sdf/MolFileIOReader.hh
• src/core/chemical/sdf/MolFileIOReader.cc