mmCIF

Bindings for core::chemical::mmCIF namespace

class pyrosetta.rosetta.core.chemical.mmCIF.mmCIFParser

Bases: pybind11_builtins.pybind11_object

assign(self: pyrosetta.rosetta.core.chemical.mmCIF.mmCIFParser, : pyrosetta.rosetta.core.chemical.mmCIF.mmCIFParser) pyrosetta.rosetta.core.chemical.mmCIF.mmCIFParser

C++: core::chemical::mmCIF::mmCIFParser::operator=(const class core::chemical::mmCIF::mmCIFParser &) –> class core::chemical::mmCIF::mmCIFParser &

parse(*args, **kwargs)

Overloaded function.

  1. parse(self: pyrosetta.rosetta.core.chemical.mmCIF.mmCIFParser, filename: str) -> pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_chemical_sdf_MolFileIOMolecule_t

parse the mmCIF file. This is generally used with the command line option

-extra_res_mmCIF_fa. The mmCIF can contain multiple blocks that contain different residue paramaters. This will read each block and pushback to the MolFileIO object

C++: core::chemical::mmCIF::mmCIFParser::parse(const std::string &) –> class utility::vector1<class std::shared_ptr<class core::chemical::sdf::MolFileIOMolecule>, class std::allocator<class std::shared_ptr<class core::chemical::sdf::MolFileIOMolecule> > >

  1. parse(self: pyrosetta.rosetta.core.chemical.mmCIF.mmCIFParser, lines: str, pdb_id: str) -> core::chemical::sdf::MolFileIOMolecule

parse a concatenated string (line) and create a MolFileIO object from the

stream. Specificaly pull out the block from the pdb_id. This is used in conjection with streamed mmCIF files, ie, the lazy loader.

C++: core::chemical::mmCIF::mmCIFParser::parse(const std::string &, const std::string &) –> class std::shared_ptr<class core::chemical::sdf::MolFileIOMolecule>