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Public Member Functions | List of all members
core::chemical::sdf::MolFileIOReader Class Reference

#include <MolFileIOReader.hh>

Inheritance diagram for core::chemical::sdf::MolFileIOReader:
Inheritance graph
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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().


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