scoring_grid

Bindings for protocols::qsar::scoring_grid namespace

class pyrosetta.rosetta.protocols.qsar.scoring_grid.ChargeAtom

Bases: pybind11_builtins.pybind11_object

a very light representation of an atom that is just a charge and a cartesian space position

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(*args, **kwargs)

Overloaded function.

  1. __init__(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ChargeAtom, in_xyz: pyrosetta.rosetta.numeric.xyzVector_double_t, in_charge: float, nc: int) -> None
  2. __init__(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ChargeAtom) -> None
__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

deserialize(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ChargeAtom, data: pyrosetta.rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) → None

C++: protocols::qsar::scoring_grid::ChargeAtom::deserialize(class std::map<class std::basic_string<char>, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<class std::basic_string<char> > >, struct std::less<class std::basic_string<char> >, class std::allocator<struct std::pair<const class std::basic_string<char>, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<class std::basic_string<char> > > > > >) –> void

serialize(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ChargeAtom) → pyrosetta.rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t

C++: protocols::qsar::scoring_grid::ChargeAtom::serialize() const –> class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_vector<std::string > >

class pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator

Bases: pybind11_builtins.pybind11_object

Abstract class fora mover factory. The creator class is responsible for creating a particular mover class

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(*args, **kwargs)

Overloaded function.

  1. __init__(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator) -> None
  2. __init__(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator, arg0: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator) -> None
__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

assign(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator, : pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator) → pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator

C++: protocols::qsar::scoring_grid::GridCreator::operator=(const class protocols::qsar::scoring_grid::GridCreator &) –> class protocols::qsar::scoring_grid::GridCreator &

create_grid(*args, **kwargs)

Overloaded function.

  1. create_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator, tag: pyrosetta.rosetta.utility.tag.Tag) -> pyrosetta.rosetta.protocols.qsar.scoring_grid.GridBase

C++: protocols::qsar::scoring_grid::GridCreator::create_grid(class std::shared_ptr<const class utility::tag::Tag>) const –> class std::shared_ptr<class protocols::qsar::scoring_grid::GridBase>

  1. create_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator) -> pyrosetta.rosetta.protocols.qsar.scoring_grid.GridBase

C++: protocols::qsar::scoring_grid::GridCreator::create_grid() const –> class std::shared_ptr<class protocols::qsar::scoring_grid::GridBase>

keyname(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator) → str

C++: protocols::qsar::scoring_grid::GridCreator::keyname() const –> std::string

provide_xml_schema(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridCreator, xsd: pyrosetta.rosetta.utility.tag.XMLSchemaDefinition) → None

C++: protocols::qsar::scoring_grid::GridCreator::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) const –> void

class pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet

Bases: pybind11_builtins.pybind11_object

A set of related grids

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(*args, **kwargs)

Overloaded function.

  1. __init__(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) -> None
  2. __init__(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, arg0: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) -> None
__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

add_grid(*args, **kwargs)

Overloaded function.

  1. add_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, name: str, grid: protocols::qsar::scoring_grid::GridBase) -> None
  2. add_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, name: str, grid: protocols::qsar::scoring_grid::GridBase, weight: float) -> None

Add a grid to the GridSet under the given name.

C++: protocols::qsar::scoring_grid::GridSet::add_grid(const class std::basic_string<char> &, class std::shared_ptr<class protocols::qsar::scoring_grid::GridBase>, double) –> void

assign(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, : pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet

C++: protocols::qsar::scoring_grid::GridSet::operator=(const class protocols::qsar::scoring_grid::GridSet &) –> class protocols::qsar::scoring_grid::GridSet &

atom_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, pose: pyrosetta.rosetta.core.pose.Pose, residue: pyrosetta.rosetta.core.conformation.Residue, atomindex: int) → pyrosetta.rosetta.std.map_std_string_double

get a map of (unweighted, unnormalized) scoring terms and scores for each term given a residue and atom number

C++: protocols::qsar::scoring_grid::GridSet::atom_score(const class core::pose::Pose &, const class core::conformation::Residue &, unsigned long) const –> class std::map<std::string, double, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, double> > >

average_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residues: pyrosetta.rosetta.utility.vector1_core_conformation_UltraLightResidue) → float

return the average score of multiple residues on the grid

C++: protocols::qsar::scoring_grid::GridSet::average_score(class utility::vector1<class core::conformation::UltraLightResidue, class std::allocator<class core::conformation::UltraLightResidue> > &) const –> double

chain(*args, **kwargs)

Overloaded function.

  1. chain(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, chain: str) -> None

set ligand chain (must be done before initialization)

C++: protocols::qsar::scoring_grid::GridSet::chain(char) –> void

  1. chain(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) -> str

get ligand chain

C++: protocols::qsar::scoring_grid::GridSet::chain() const –> char

clone(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet

C++: protocols::qsar::scoring_grid::GridSet::clone() const –> class std::shared_ptr<class protocols::qsar::scoring_grid::GridSet>

deserialize(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, data: pyrosetta.rosetta.std.vector_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) → None

deserialize the JSON object to a map.

C++: protocols::qsar::scoring_grid::GridSet::deserialize(class std::vector<class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<class std::basic_string<char> > >, class std::allocator<class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<class std::basic_string<char> > > > >) –> void

get_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, name: str) → protocols::qsar::scoring_grid::GridBase

C++: protocols::qsar::scoring_grid::GridSet::get_grid(const class std::basic_string<char> &) const –> class std::shared_ptr<const class protocols::qsar::scoring_grid::GridBase>

get_grid_names(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → pyrosetta.rosetta.utility.vector1_std_string

get a list of grid names

C++: protocols::qsar::scoring_grid::GridSet::get_grid_names() const –> class utility::vector1<std::string, class std::allocator<std::string > >

grid_scores(*args, **kwargs)

Overloaded function.

  1. grid_scores(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residue: pyrosetta.rosetta.core.conformation.Residue) -> pyrosetta.rosetta.std.map_std_string_double

C++: protocols::qsar::scoring_grid::GridSet::grid_scores(const class core::conformation::Residue &) const –> class std::map<std::string, double, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, double> > >

  1. grid_scores(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, pose: pyrosetta.rosetta.core.pose.Pose, residues: pyrosetta.rosetta.utility.vector1_unsigned_long) -> pyrosetta.rosetta.std.map_std_string_double

C++: protocols::qsar::scoring_grid::GridSet::grid_scores(const class core::pose::Pose &, const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> class std::map<std::string, double, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, double> > >

has_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, name: str) → bool

Returns true if we already have a grid with the given name.

C++: protocols::qsar::scoring_grid::GridSet::has_grid(const class std::basic_string<char> &) const –> bool

hash_fingerprint(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → str

Return a string representing the settings of this GridSet

This should encapsulate everything that doesn’t change with a call to reinitialize() The string is not meant to be interpretable.

C++: protocols::qsar::scoring_grid::GridSet::hash_fingerprint() const –> std::string

ideal_score(*args, **kwargs)

Overloaded function.

  1. ideal_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residues: pyrosetta.rosetta.utility.vector1_core_conformation_UltraLightResidue) -> float

return the ideal average score of multiple residues on the grid

Currently assumes an ideal score of -1/atom

C++: protocols::qsar::scoring_grid::GridSet::ideal_score(class utility::vector1<class core::conformation::UltraLightResidue, class std::allocator<class core::conformation::UltraLightResidue> > &) const –> double

  1. ideal_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residue: pyrosetta.rosetta.core.conformation.UltraLightResidue) -> float

return the ideal score of a residue on the grid

Currently assumes an ideal score of -1/atom

C++: protocols::qsar::scoring_grid::GridSet::ideal_score(const class core::conformation::UltraLightResidue &) const –> double

is_in_grid(*args, **kwargs)

Overloaded function.

  1. is_in_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residues: pyrosetta.rosetta.utility.vector1_core_conformation_UltraLightResidue) -> bool

check if all atoms in all the ligands are in grid

C++: protocols::qsar::scoring_grid::GridSet::is_in_grid(const class utility::vector1<class core::conformation::UltraLightResidue, class std::allocator<class core::conformation::UltraLightResidue> > &) const –> bool

  1. is_in_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residue: pyrosetta.rosetta.core.conformation.UltraLightResidue) -> bool

check to see if all atoms in the ligand are in the grid

C++: protocols::qsar::scoring_grid::GridSet::is_in_grid(const class core::conformation::UltraLightResidue &) const –> bool

  1. is_in_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residue: pyrosetta.rosetta.core.conformation.Residue) -> bool

check to see if all atoms in the ligand are in the grid

C++: protocols::qsar::scoring_grid::GridSet::is_in_grid(const class core::conformation::Residue &) const –> bool

is_normalization_enabled(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → bool

is normalization applied during scoring?

C++: protocols::qsar::scoring_grid::GridSet::is_normalization_enabled() const –> bool

is_qsar_map_attached(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → bool

is a qsar map attached to the grid manager?

C++: protocols::qsar::scoring_grid::GridSet::is_qsar_map_attached() const –> bool

make_new_grid(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, tag: pyrosetta.rosetta.utility.tag.Tag) → None

make a new grid from grid tag, and insert it into the grid manager

C++: protocols::qsar::scoring_grid::GridSet::make_new_grid(class std::shared_ptr<const class utility::tag::Tag>) –> void

reinitialize(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, pose: pyrosetta.rosetta.core.pose.Pose, center: pyrosetta.rosetta.numeric.xyzVector_double_t) → None

Reinitialize the included grids with the given information

C++: protocols::qsar::scoring_grid::GridSet::reinitialize(const class core::pose::Pose &, const class numeric::xyzVector<double> &) –> void

resolution(*args, **kwargs)

Overloaded function.

  1. resolution(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, resolution: float) -> None

set resolution (must be done before initialization)

C++: protocols::qsar::scoring_grid::GridSet::resolution(double) –> void

  1. resolution(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) -> float

get grid resoultion

C++: protocols::qsar::scoring_grid::GridSet::resolution() const –> double

serialize(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → pyrosetta.rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t

serialize the current map to a JSON object.

C++: protocols::qsar::scoring_grid::GridSet::serialize() const –> class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_vector<std::string > >

set_normalization_function(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, norm_function_name: str) → None

set normalization function

C++: protocols::qsar::scoring_grid::GridSet::set_normalization_function(class std::basic_string<char>) –> void

set_qsar_map(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, qsar_map: protocols::qsar::qsarMap) → None

set the qsar_map

C++: protocols::qsar::scoring_grid::GridSet::set_qsar_map(class std::shared_ptr<const class protocols::qsar::qsarMap>) –> void

size(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) → int

return the number of grids

C++: protocols::qsar::scoring_grid::GridSet::size() const –> unsigned long

total_score(*args, **kwargs)

Overloaded function.

  1. total_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residue: pyrosetta.rosetta.core.conformation.UltraLightResidue) -> float

return the total score of a residue on the grid

C++: protocols::qsar::scoring_grid::GridSet::total_score(const class core::conformation::UltraLightResidue &) const –> double

  1. total_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, residue: pyrosetta.rosetta.core.conformation.Residue) -> float

return the total score of a residue on the grid

C++: protocols::qsar::scoring_grid::GridSet::total_score(const class core::conformation::Residue &) const –> double

  1. total_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, pose: pyrosetta.rosetta.core.pose.Pose, chain_id: int) -> float

return the total score of a chain on the grid

C++: protocols::qsar::scoring_grid::GridSet::total_score(const class core::pose::Pose &, const unsigned long) const –> double

  1. total_score(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, pose: pyrosetta.rosetta.core.pose.Pose, residues: pyrosetta.rosetta.utility.vector1_unsigned_long) -> float

return the total score for a set of residues on the grid

C++: protocols::qsar::scoring_grid::GridSet::total_score(const class core::pose::Pose &, const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> double

width(*args, **kwargs)

Overloaded function.

  1. width(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, width: float) -> None

set width (must be done before initialization)

C++: protocols::qsar::scoring_grid::GridSet::width(double) –> void

  1. width(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet) -> float

get grid width

C++: protocols::qsar::scoring_grid::GridSet::width() const –> double

write_grids(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet, prefix: str) → None

write all grids out using the BRIX format

C++: protocols::qsar::scoring_grid::GridSet::write_grids(class std::basic_string<char>) const –> void

class pyrosetta.rosetta.protocols.qsar.scoring_grid.ScoringGridLoader

Bases: pyrosetta.rosetta.protocols.parser.DataLoader

A class for loading ScoringGrids into the XML parser’s basic::datacache::DataMap.

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ScoringGridLoader) → None
__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

assign(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ScoringGridLoader, : pyrosetta.rosetta.protocols.qsar.scoring_grid.ScoringGridLoader) → pyrosetta.rosetta.protocols.qsar.scoring_grid.ScoringGridLoader

C++: protocols::qsar::scoring_grid::ScoringGridLoader::operator=(const class protocols::qsar::scoring_grid::ScoringGridLoader &) –> class protocols::qsar::scoring_grid::ScoringGridLoader &

load_data(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ScoringGridLoader, pose: pyrosetta.rosetta.core.pose.Pose, tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) → None

The ScoringGridLoader will create named ScoringGrids and load them into the basic::datacache::DataMap

C++: protocols::qsar::scoring_grid::ScoringGridLoader::load_data(const class core::pose::Pose &, class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) const –> void

loader_name() → str

C++: protocols::qsar::scoring_grid::ScoringGridLoader::loader_name() –> std::string

parse_gridset_tag(self: pyrosetta.rosetta.protocols.qsar.scoring_grid.ScoringGridLoader, tag: pyrosetta.rosetta.utility.tag.Tag, parent: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) → None

Utility function for load_data(), which only takes tags for a single GridSet

C++: protocols::qsar::scoring_grid::ScoringGridLoader::parse_gridset_tag(class std::shared_ptr<const class utility::tag::Tag>, class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) const –> void

provide_xml_schema(xsd: pyrosetta.rosetta.utility.tag.XMLSchemaDefinition) → None

C++: protocols::qsar::scoring_grid::ScoringGridLoader::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) –> void

scoring_grid_loader_ct_namer(element_name: str) → str

C++: protocols::qsar::scoring_grid::ScoringGridLoader::scoring_grid_loader_ct_namer(const class std::basic_string<char> &) –> std::string

pyrosetta.rosetta.protocols.qsar.scoring_grid.attributes_for_parse_grid_set_from_tag(*args, **kwargs)

Overloaded function.

  1. attributes_for_parse_grid_set_from_tag(attributes: pyrosetta.rosetta.std.list_utility_tag_XMLSchemaAttribute_t) -> None
  2. attributes_for_parse_grid_set_from_tag(attributes: pyrosetta.rosetta.std.list_utility_tag_XMLSchemaAttribute_t, description: str) -> None
  3. attributes_for_parse_grid_set_from_tag(attributes: pyrosetta.rosetta.std.list_utility_tag_XMLSchemaAttribute_t, description: str, option_name: str) -> None

Append the attributes read by parse_grid_set_from_tag()

C++: protocols::qsar::scoring_grid::attributes_for_parse_grid_set_from_tag(class std::list<class utility::tag::XMLSchemaAttribute, class std::allocator<class utility::tag::XMLSchemaAttribute> > &, const class std::basic_string<char> &, const class std::basic_string<char> &) –> void

pyrosetta.rosetta.protocols.qsar.scoring_grid.attributes_for_parse_optional_grid_set_from_tag(*args, **kwargs)

Overloaded function.

  1. attributes_for_parse_optional_grid_set_from_tag(attributes: pyrosetta.rosetta.std.list_utility_tag_XMLSchemaAttribute_t) -> None
  2. attributes_for_parse_optional_grid_set_from_tag(attributes: pyrosetta.rosetta.std.list_utility_tag_XMLSchemaAttribute_t, description: str) -> None
  3. attributes_for_parse_optional_grid_set_from_tag(attributes: pyrosetta.rosetta.std.list_utility_tag_XMLSchemaAttribute_t, description: str, option_name: str) -> None

Append the attributes read by parse_optional_grid_set_from_tag()

C++: protocols::qsar::scoring_grid::attributes_for_parse_optional_grid_set_from_tag(class std::list<class utility::tag::XMLSchemaAttribute, class std::allocator<class utility::tag::XMLSchemaAttribute> > &, const class std::basic_string<char> &, const class std::basic_string<char> &) –> void

pyrosetta.rosetta.protocols.qsar.scoring_grid.complex_type_name_for_scoring_grid(element_name: str) → str
Used to name the xs:complexType for a scoring grid that is
created with the given element name

C++: protocols::qsar::scoring_grid::complex_type_name_for_scoring_grid(const class std::basic_string<char> &) –> std::string

pyrosetta.rosetta.protocols.qsar.scoring_grid.get_score_normalization_function(norm_tag: str) → protocols::qsar::scoring_grid::ScoreNormalization

C++: protocols::qsar::scoring_grid::get_score_normalization_function(class std::basic_string<char>) –> class std::shared_ptr<class protocols::qsar::scoring_grid::ScoreNormalization>

pyrosetta.rosetta.protocols.qsar.scoring_grid.parse_grid_set_from_tag(*args, **kwargs)

Overloaded function.

  1. parse_grid_set_from_tag(tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) -> pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet
  2. parse_grid_set_from_tag(tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap, option_name: str) -> pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet

Get a GridSet from the datamap, using the option_name attribute of the tag.

C++: protocols::qsar::scoring_grid::parse_grid_set_from_tag(class std::shared_ptr<const class utility::tag::Tag>, const class basic::datacache::DataMap &, const class std::basic_string<char> &) –> class std::shared_ptr<const class protocols::qsar::scoring_grid::GridSet>

pyrosetta.rosetta.protocols.qsar.scoring_grid.parse_optional_grid_set_from_tag(*args, **kwargs)

Overloaded function.

  1. parse_optional_grid_set_from_tag(tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) -> pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet
  2. parse_optional_grid_set_from_tag(tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap, option_name: str) -> pyrosetta.rosetta.protocols.qsar.scoring_grid.GridSet
Get a GridSet from the datamap, using the option_name attribute of the tag.
If a GridSet hasn’t been specified, return a nullptr

C++: protocols::qsar::scoring_grid::parse_optional_grid_set_from_tag(class std::shared_ptr<const class utility::tag::Tag>, const class basic::datacache::DataMap &, const class std::basic_string<char> &) –> class std::shared_ptr<const class protocols::qsar::scoring_grid::GridSet>

pyrosetta.rosetta.protocols.qsar.scoring_grid.xsd_type_definition_w_attributes(xsd: pyrosetta.rosetta.utility.tag.XMLSchemaDefinition, scoring_grid_name: str, description: str, attributes: pyrosetta.rosetta.std.list_utility_tag_XMLSchemaAttribute_t) → None
Define the XML schema definition for a scoring grid that has no
subelements but does have a set of attributes (aka options).

C++: protocols::qsar::scoring_grid::xsd_type_definition_w_attributes(class utility::tag::XMLSchemaDefinition &, const class std::basic_string<char> &, const class std::basic_string<char> &, const class std::list<class utility::tag::XMLSchemaAttribute, class std::allocator<class utility::tag::XMLSchemaAttribute> > &) –> void