ligand_options

Bindings for protocols::ligand_docking::ligand_options namespace

class pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface

Bases: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo

For each residue is it in the interface, a mobile region or a non-mobile region?

append(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo, arg0: protocols::ligand_docking::ligand_options::InterfaceInfo) None

adds an element to the end

assign(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface, : pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface) pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface

C++: protocols::ligand_docking::ligand_options::Interface::operator=(const class protocols::ligand_docking::ligand_options::Interface &) –> class protocols::ligand_docking::ligand_options::Interface &

back(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) protocols::ligand_docking::ligand_options::InterfaceInfo

access the last element

capacity(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) int

returns the number of elements that can be held in currently allocated storage

clear(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) None

clears the contents

enforce_minimum_length(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface, chain_begin: int, chain_end: int, window: int) None

C++: protocols::ligand_docking::ligand_options::Interface::enforce_minimum_length(const unsigned long, const unsigned long, const unsigned long) –> void

erase(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo, arg0: int) None

erases element at index

extend(othervec)
find_first_interface_residue(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface, chain_begin: int, chain_end: int) int

C++: protocols::ligand_docking::ligand_options::Interface::find_first_interface_residue(unsigned long, const unsigned long) const –> unsigned long

find_start_of_next_interface_region(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface, start_from: int, chain_end: int) int

C++: protocols::ligand_docking::ligand_options::Interface::find_start_of_next_interface_region(unsigned long, const unsigned long) const –> unsigned long

find_stop_of_this_interface_region(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface, start_from: int, chain_end: int) int

C++: protocols::ligand_docking::ligand_options::Interface::find_stop_of_this_interface_region(unsigned long, const unsigned long) const –> unsigned long

front(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) protocols::ligand_docking::ligand_options::InterfaceInfo

access the first element

get_interface_residues(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface) pyrosetta.rosetta.utility.vector1_unsigned_long

C++: protocols::ligand_docking::ligand_options::Interface::get_interface_residues() const –> class utility::vector1<unsigned long, class std::allocator<unsigned long> >

get_near_interface_residues(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface) pyrosetta.rosetta.utility.vector1_unsigned_long

C++: protocols::ligand_docking::ligand_options::Interface::get_near_interface_residues() const –> class utility::vector1<unsigned long, class std::allocator<unsigned long> >

get_python_string(self: pyrosetta.rosetta.protocols.ligand_docking.ligand_options.Interface) str

C++: protocols::ligand_docking::ligand_options::Interface::get_python_string() const –> std::string

l(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) int

lower index

max_size(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) int

returns the maximum possible number of elements

pop(*args, **kwargs)

Overloaded function.

  1. pop(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) -> protocols::ligand_docking::ligand_options::InterfaceInfo

remove and return last item

  1. pop(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo, arg0: int) -> protocols::ligand_docking::ligand_options::InterfaceInfo

remove and return item at index

reserve(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo, arg0: int) None

reserves storage

resize(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo, arg0: int) None

changes the number of elements stored

shrink_to_fit(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) None

reduces memory usage by freeing unused memory

u(self: pyrosetta.rosetta.utility.vector1_protocols_ligand_docking_ligand_options_InterfaceInfo) int

upper index

class pyrosetta.rosetta.protocols.ligand_docking.ligand_options.InterfaceInfo

Bases: pybind11_builtins.pybind11_object

info for each residue- is it part of the interface and if so, what ligands is it near

class Type

Bases: pybind11_builtins.pybind11_object

Members:

non_interface

near_interface

is_interface

is_interface = <Type.is_interface: 2>
property name
near_interface = <Type.near_interface: 1>
non_interface = <Type.non_interface: 0>
property chain
property chain_id
is_interface = <Type.is_interface: 2>
near_interface = <Type.near_interface: 1>
non_interface = <Type.non_interface: 0>
property type
pyrosetta.rosetta.protocols.ligand_docking.ligand_options.check_all_ligand_atoms(ligand_interface_residue: pyrosetta.rosetta.core.conformation.Residue, potential_interface_vector: pyrosetta.rosetta.numeric.xyzVector_double_t, cutoff: float) bool

C++: protocols::ligand_docking::ligand_options::check_all_ligand_atoms(const class core::conformation::Residue &, const class numeric::xyzVector<double> &, const double) –> bool

pyrosetta.rosetta.protocols.ligand_docking.ligand_options.check_neighbor_ligand_atom(ligand_interface_residue: pyrosetta.rosetta.core.conformation.Residue, potential_interface_vector: pyrosetta.rosetta.numeric.xyzVector_double_t, cutoff: float) bool

C++: protocols::ligand_docking::ligand_options::check_neighbor_ligand_atom(const class core::conformation::Residue &, const class numeric::xyzVector<double> &, const double) –> bool

pyrosetta.rosetta.protocols.ligand_docking.ligand_options.is_interface_vector(questionable_vector: pyrosetta.rosetta.numeric.xyzVector_double_t, ligand_vector: pyrosetta.rosetta.numeric.xyzVector_double_t, cutoff_squared: float) bool

C++: protocols::ligand_docking::ligand_options::is_interface_vector(const class numeric::xyzVector<double> &, const class numeric::xyzVector<double> &, const double) –> bool