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deeporigin.drug_discovery.uniprot_discovery.UniprotDiscoveryCandidate

UniprotDiscoveryCandidate holds one ranked PDB row from a UniprotDiscovery run(): grades, component scores, and the recommended flag.

One ranked PDB candidate from jobOutputs.candidates.

Attributes:

Name Type Description
coverage_score float

Coverage component score.
field_status dict[str, FieldStatusValue]

Per-field status map (value, not_applicable, or unknown).
grade UniprotDiscoveryGrade

Letter grade A–D from the tool.
inhibitor_score float

Inhibitor/holo component score.
method_score float

Method component score.
organism_score float

Organism component score.
pdb_id str

PDB entry ID.
recommended bool

True for the single top-ranked candidate.
resolution_score float

Resolution component score.
rfree_score float

Rfree component score.
weighted_score float

Weighted Structure Report score from the tool.
coverage float | None

Polymer residue coverage fraction (0–1), if known.
has_ligand bool | None

Whether a non-water, non-ion ligand is present.
method str | None

Experimental method string.
method_class str | None

Normalized method class.
organism str | None

Source organism scientific name.
organism_class str | None

Normalized organism class.
resolution float | None

Structure resolution in Angstroms.
rfree float | None

Rfree (X-ray).

Attributes

coverage class-attribute instance-attribute 

coverage: float | None = None

coverage_score instance-attribute 

coverage_score: float

field_status instance-attribute 

field_status: dict[str, FieldStatusValue]

grade instance-attribute 

grade: UniprotDiscoveryGrade

has_ligand class-attribute instance-attribute 

has_ligand: bool | None = None

inhibitor_score instance-attribute 

inhibitor_score: float

method class-attribute instance-attribute 

method: str | None = None

method_class class-attribute instance-attribute 

method_class: str | None = None

method_score instance-attribute 

method_score: float

organism class-attribute instance-attribute 

organism: str | None = None

organism_class class-attribute instance-attribute 

organism_class: str | None = None

organism_score instance-attribute 

organism_score: float

pdb_id instance-attribute 

pdb_id: str

recommended instance-attribute 

recommended: bool

resolution class-attribute instance-attribute 

resolution: float | None = None

resolution_score instance-attribute 

resolution_score: float

rfree class-attribute instance-attribute 

rfree: float | None = None

rfree_score instance-attribute 

rfree_score: float

weighted_score instance-attribute 

weighted_score: float

Methods:

from_json classmethod 

from_json(
    data: dict[str, Any],
) -> UniprotDiscoveryCandidate

Build a candidate from one candidates[] object.

Parameters:

Name Type Description Default
data dict[str, Any]

Raw row from jobOutputs.candidates.

 required

Returns:

Name Type Description
A UniprotDiscoveryCandidate

class:UniprotDiscoveryCandidate with tool fields populated.

Raises:

Type Description
DeepOriginException

If required fields are missing or mistyped.