ligand_options¶

Bindings for protocols::ligand_docking::ligand_options namespace

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

Bases: 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.

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

remove and return last item

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_object

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

class Type¶

Bases: 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 value¶

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