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Classes | Namespaces | Functions
MolFileIOReader.hh File Reference
#include <core/chemical/sdf/MolFileIOReader.fwd.hh>
#include <core/chemical/sdf/MolFileIOData.fwd.hh>
#include <core/chemical/MutableResidueType.fwd.hh>
#include <core/chemical/AtomTypeSet.fwd.hh>
#include <core/chemical/ElementSet.fwd.hh>
#include <core/chemical/MMAtomTypeSet.fwd.hh>
#include <utility/vector1.hh>
#include <utility/VirtualBase.hh>
#include <iosfwd>

Classes

class  core::chemical::sdf::MolFileIOReader
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::chemical
 
 core::chemical::sdf
 

Functions

MutableResidueTypeOP core::chemical::sdf::convert_to_ResidueType (utility::vector1< MolFileIOMoleculeOP > molfile_data, std::string atom_type_tag="fa_standard", std::string element_type_tag="default", std::string mm_atom_type_tag="fa_standard")
 Convert the vector of MolFileIOMolecules into a single residue type, using multiple entries as rotamers Can return a null pointer if there's something wrong with the underlying data. More...
 
MutableResidueTypeOP core::chemical::sdf::convert_to_ResidueType (utility::vector1< MolFileIOMoleculeOP > molfile_data, AtomTypeSetCOP atom_types, ElementSetCOP element_types, MMAtomTypeSetCOP mm_atom_types)
 Convert the vector of MolFileIOMolecules into a single residue type, using multiple entries as rotamers Can return a null pointer if there's something wrong with the underlying data. More...
 
utility::vector1
< MutableResidueTypeOP > 
core::chemical::sdf::convert_to_ResidueTypes (utility::vector1< MolFileIOMoleculeOP > molfile_data, bool load_rotamers=true, std::string atom_type_tag="fa_standard", std::string element_type_tag="default", std::string mm_atom_type_tag="fa_standard")
 Convert the vector of MolFileIOMolecules into multiple residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers Will not return results for entries with bad Data. More...
 
utility::vector1
< MutableResidueTypeOP > 
core::chemical::sdf::convert_to_ResidueTypes (utility::vector1< MolFileIOMoleculeOP > molfile_data, bool load_rotamers, AtomTypeSetCOP atom_types, ElementSetCOP element_types, MMAtomTypeSetCOP mm_atom_types)
 Convert the vector of MolFileIOMolecules into multiple residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers Will not return results for entries with bad Data. More...
 
utility::vector1
< MutableResidueTypeOP > 
core::chemical::sdf::convert_to_ResidueTypes (std::string const &filename, bool load_rotamers, std::string atom_type_tag, std::string elements_tag, std::string mm_atom_type_tag)
 Load a given file into one or more residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers. More...
 
utility::vector1
< MutableResidueTypeOP > 
core::chemical::sdf::convert_to_ResidueTypes (std::string const &filename, bool load_rotamers, AtomTypeSetCOP atom_types, ElementSetCOP element_types, MMAtomTypeSetCOP mm_atom_types)
 Load a given file into one or more residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers. More...
 

Detailed Description

Author
Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)