neurosnap.structure.interaction_report

Python SDK 2026.11.05 · generated package reference

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Data models and reports for structural interactions and coordination centers.

class neurosnap.structure.interaction_report.AtomReference(atom_index, chain_id, res_id, ins_code, res_name, atom_name, element)[source]#

Bases: object

A reference to a specific atom in a Structure with copied metadata.

atom_index: int#

atom_name: str#

chain_id: str#

element: str#

ins_code: str#

res_id: int#

res_name: str#

class neurosnap.structure.interaction_report.CoordinationCenterRecord(center_id, metal_atom_index, entity, chain, res_id, ins_code, res_name, atom_name, element, coordination_number, donor_atom_indices, donor_elements, geometry=None, geometry_deviation_deg=None, evidence='distance_cutoff', rule_set='default', rule_version='1', model_id=1)[source]#

Bases: object

The exact fields representing a metal coordination center.

atom_name: str#

center_id: str#

chain: str#

coordination_number: int#

donor_atom_indices: Sequence[int]#

donor_elements: Sequence[str]#

element: str#

entity: str#

evidence: str = 'distance_cutoff'#

geometry: Optional[str] = None#

geometry_deviation_deg: Optional[float] = None#

ins_code: str#

metal_atom_index: int#

model_id: int = 1#

res_id: int#

res_name: str#

rule_set: str = 'default'#

rule_version: str = '1'#

class neurosnap.structure.interaction_report.InteractionEntity(name, atom_indices, rdkit_mol=None)[source]#

Bases: object

Representation of a molecular entity participating in interactions.

class neurosnap.structure.interaction_report.InteractionRecord(interaction_id, interaction_type, evidence, entity1, atom_index1, chain1, res_id1, ins_code1, res_name1, atom_name1, element1, role1, entity2, atom_index2, chain2, res_id2, ins_code2, res_name2, atom_name2, element2, role2, distance_a=None, angle_deg=None, vdw_gap_a=None, source='geometric_rules', rule_set='default', rule_version='1', model_id=1, details=None)[source]#

Bases: object

The exact fields representing a detected structural interaction.

angle_deg: Optional[float] = None#

atom_index1: int#

atom_index2: int#

atom_name1: str#

atom_name2: str#

chain1: str#

chain2: str#

details: Optional[dict] = None#

distance_a: Optional[float] = None#

element1: str#

element2: str#

entity1: str#

entity2: str#

evidence: str#

ins_code1: str#

ins_code2: str#

interaction_id: str#

interaction_type: str#

model_id: int = 1#

res_id1: int#

res_id2: int#

res_name1: str#

res_name2: str#

role1: str#

role2: str#

rule_set: str = 'default'#

rule_version: str = '1'#

source: str = 'geometric_rules'#

vdw_gap_a: Optional[float] = None#

class neurosnap.structure.interaction_report.InteractionReport(records, coordination_centers, metadata=None)[source]#

Bases: object

Immutable collection of structural interaction records and coordination centers.

coordination_centers_dataframe()[source]#

Convert coordination centers to a pandas DataFrame with the expected columns.

Return type:: DataFrame

filter(*, interaction_types=None, entities=None, chains=None, record_indices=None, predicate=None)[source]#

Filter interactions and return a new InteractionReport with relevant coordination centers.

Return type:: InteractionReport

to_csv(**kwargs)[source]#

Export the interaction records DataFrame as a CSV string.

Return type:: str

to_dataframe()[source]#

Convert interaction records to a pandas DataFrame with the expected columns.

Return type:: DataFrame

to_json(indent=None)[source]#

Export the report in record-oriented JSON format with deterministic key order.

Return type:: str

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