forked from enviPath/enviPy
adjusted migration
Initial bayer app Show Pack Classification Adjusted docker compose to bayer specifics Adjusted Dockerfile for Bayer Adding secret flags to group, add secret pools to packages Adjusted View for Package creation Prep configs, added Package Create Modal wip More on PES wip wip Wip minor PW interactions API PES wip Make Select Widget reflect required make required generallay available Update UI if pathway mode is set to build Added ais circle adjustments Initial Zoom, fix AD Creation wip auth log, bb4g fix missing import Added viz hint if PES is part of reaction Add Edge check for pes flip boolean ... pes Added extra ... In / Out Edges Viz, Submitting Button Text ... Make PES Link clickable Return proper http response instead of error Fixed error return, removed unused options Fix PES Link HTML for other entities Fixed molfile assignment, adjusted Export Package Export/Import cycle highlight Description links implemented non persistent Harmonised proposed field in Json output Added pesLink field to PW Api output PES Fields in API Output removed debug Fix Classification import, Fix PES Deserialization underline pes link in templates Fix alter name/desc for node, make /node /edge funcitonal provide setting link and copy button Implemented Compound Names / Reaction Names View Option Unconnected Nodes Make links thicker, reduce timeout trigger time Show proposed info in popover Pathway Build no stereo removal Include probs in reaction name option viz Detect clicks outside nodes/edges
This commit is contained in:
@ -11,8 +11,10 @@ from typing import Any, Dict, List, Optional, TYPE_CHECKING
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from django.conf import settings as s
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from django.db import transaction
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from ninja import Schema
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from pydantic import HttpUrl
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from pydantic import HttpUrl, ValidationError
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from bayer.models import PESCompound, PESStructure
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from epdb.exceptions import PackageImportException
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from epdb.models import (
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AdditionalInformation,
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Compound,
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@ -34,7 +36,7 @@ from epdb.models import (
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Setting,
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SimpleAmbitRule,
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SimpleRDKitRule,
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SimpleRule,
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SimpleRule, Group,
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)
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from utilities.chem import FormatConverter
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@ -42,7 +44,7 @@ logger = logging.getLogger(__name__)
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Package = s.GET_PACKAGE_MODEL()
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if TYPE_CHECKING:
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from epdb.logic import SPathway
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from epdb.logic import SPathway, GroupManager
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class LicenseExportSchema(Schema):
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@ -64,6 +66,9 @@ class RefExportSchema(Schema):
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return str(value)
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class RefGroupExportSchema(RefExportSchema): ...
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class RefCompoundExportSchema(RefExportSchema): ...
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@ -88,6 +93,9 @@ class RefPathwayExportSchema(RefExportSchema): ...
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class RefScenarioExportSchema(RefExportSchema): ...
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class RefEnzymeExportSchema(RefExportSchema): ...
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############
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# Compound #
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############
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@ -110,6 +118,26 @@ class CompoundStructureExportSchema(RefCompoundStructureExportSchema):
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scenarios: List[RefScenarioExportSchema]
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class PESCompoundExportSchema(RefCompoundExportSchema):
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name: str
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description: str
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aliases: List[str]
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default_structure: RefCompoundStructureExportSchema
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structures: List["PESCompoundStructureExportSchema"]
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scenarios: List[RefScenarioExportSchema]
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class PESCompoundStructureExportSchema(RefCompoundStructureExportSchema):
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name: str
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description: str
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aliases: List[str]
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smiles: str
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molfile: Optional[str]
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normalized_structure: bool
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scenarios: List[RefScenarioExportSchema]
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pes_link: HttpUrl
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############
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# Reaction #
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############
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@ -128,7 +156,28 @@ class ReactionExportSchema(RefReactionExportSchema):
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#########
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# Rules #
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#########
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class RuleExportSchema(RefRuleExportSchema):
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class EnzymeExportSchema(RefEnzymeExportSchema):
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ec_number: str
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classification_level: int
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linking_method: str
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reaction_evidence: List[RefReactionExportSchema]
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edge_evidence: List[RefEdgeExportSchema]
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class EnzymeRuleExportSchema(RefRuleExportSchema):
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enzymes: List[EnzymeExportSchema] | None = None
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@staticmethod
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def resolve_enzymes(obj):
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if isinstance(obj, dict):
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res = []
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for e in obj.get("enzymes", []):
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res.append(EnzymeExportSchema.model_validate(e))
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return res
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return obj.enzymelink_set.all()
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class RuleExportSchema(EnzymeRuleExportSchema):
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name: str
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description: str
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aliases: List[str]
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@ -138,7 +187,7 @@ class RuleExportSchema(RefRuleExportSchema):
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scenarios: List[RefScenarioExportSchema]
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class ParallelRuleExportSchema(RefRuleExportSchema):
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class ParallelRuleExportSchema(EnzymeRuleExportSchema):
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name: str
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description: str
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aliases: List[str]
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@ -210,8 +259,10 @@ class PackageExportSchema(Schema):
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description: str
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uuid: str
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reviewed: bool
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license: LicenseExportSchema | None
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compounds: List[CompoundExportSchema]
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license: LicenseExportSchema | None = None
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classification_level: str = "Internal"
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data_pool: RefGroupExportSchema | None = None
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compounds: List[CompoundExportSchema | PESCompoundExportSchema]
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reactions: List[ReactionExportSchema]
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simple_rules: List[RuleExportSchema]
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composite_rules: List[ParallelRuleExportSchema]
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@ -224,6 +275,31 @@ class PackageExportSchema(Schema):
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value = obj.get("uuid") if isinstance(obj, dict) else obj.uuid
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return str(value)
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@staticmethod
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def resolve_classification_level(obj):
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if isinstance(obj, dict):
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return obj["classification_level"]
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return obj.Classification(obj.classification_level).name
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@staticmethod
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def resolve_compounds(obj):
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res = []
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if isinstance(obj, dict):
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for c in obj.get("compounds", []):
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is_pes = any([cs.get("pes_link", None) is not None for cs in c.get("structures", [])])
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if is_pes:
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res.append(PESCompoundExportSchema.model_validate(c))
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else:
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res.append(CompoundExportSchema.model_validate(c))
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else:
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for c in obj.compounds.all():
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if isinstance(c, PESCompound):
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res.append(PESCompoundExportSchema.from_orm(c))
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else:
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res.append(CompoundExportSchema.from_orm(c))
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return res
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@staticmethod
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def resolve_simple_rules(obj):
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if isinstance(obj, dict):
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@ -277,51 +353,281 @@ class PackageExporter:
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class PackageImporter:
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"""
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Imports package data from JSON export.
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Handles object creation, relationship mapping, and dependency resolution.
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"""
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def __init__(
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self,
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package: Dict[str, Any],
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preserve_uuids: bool = False,
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add_import_timestamp=True,
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trust_reviewed=False,
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):
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"""
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Initialize the importer.
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Args:
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preserve_uuids: If True, preserve original UUIDs. If False, generate new ones.
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"""
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def __init__(self, package: Dict[str, Any], preserve_uuids: bool = False):
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self.preserve_uuids = preserve_uuids
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self.add_import_timestamp = add_import_timestamp
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self.trust_reviewed = trust_reviewed
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self.uuid_mapping = {}
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self.object_cache = {}
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self._raw_package = package
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def _get_or_generate_uuid(self, original_uuid: str) -> str:
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"""Get mapped UUID or generate new one if not preserving UUIDs."""
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if self.preserve_uuids:
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return original_uuid
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if original_uuid not in self.uuid_mapping:
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self.uuid_mapping[original_uuid] = str(uuid.uuid4())
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return self.uuid_mapping[original_uuid]
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def _cache_object(self, model_name: str, uuid_str: str, obj):
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"""Cache a created object for later reference."""
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self.object_cache[(model_name, uuid_str)] = obj
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def _get_cached_object(self, model_name: str, uuid_str: str):
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"""Get a cached object by model name and UUID."""
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return self.object_cache.get((model_name, uuid_str))
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self._cache = {}
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def do_import(self) -> Package:
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return self._import_package_from_json(self._raw_package)
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return self._import_package_from_json()
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def _import_compounds(
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self,
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package: Package,
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compounds: List[CompoundExportSchema | PESCompoundExportSchema],
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):
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for c in compounds:
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if isinstance(c, PESCompoundExportSchema):
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c_cls = PESCompound
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else:
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c_cls = Compound
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new_c = c_cls()
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new_c.uuid = str(uuid.uuid4()) if not self.preserve_uuids else c.uuid
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new_c.package = package
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new_c.name = c.name
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new_c.description = c.description
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new_c.aliases = c.aliases
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new_c.save()
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self._cache[c.uuid] = new_c
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for cs in c.structures:
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if isinstance(cs, PESCompoundStructureExportSchema):
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cs_cls = PESStructure
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else:
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cs_cls = CompoundStructure
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new_cs = cs_cls()
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new_cs.uuid = str(uuid.uuid4()) if not self.preserve_uuids else cs.uuid
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new_cs.compound = new_c
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new_cs.name = cs.name
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new_cs.description = cs.description
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new_cs.aliases = cs.aliases
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new_cs.smiles = cs.smiles
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new_cs.molfile = cs.molfile
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if cs_cls == PESStructure:
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new_cs.pes_link = cs.pes_link
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new_cs.normalized_structure = cs.normalized_structure
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new_cs.save()
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self._cache[cs.uuid] = new_cs
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# Now we can assigne the default_structure to the compound
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new_c.default_structure = self._cache[c.default_structure.uuid]
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new_c.save()
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def _import_simple_rules(
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self,
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package: Package,
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rules: List[RuleExportSchema]
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):
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for r in rules:
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new_r = SimpleAmbitRule()
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new_r.uuid = str(uuid.uuid4()) if not self.preserve_uuids else r.uuid
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new_r.package = package
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new_r.name = r.name
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new_r.description = r.description
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new_r.aliases = r.aliases
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new_r.smirks = r.smirks
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new_r.reactant_filter_smarts = r.reactant_filter_smarts
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new_r.product_filter_smarts = r.product_filter_smarts
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new_r.save()
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self._cache[r.uuid] = new_r
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def _import_composite_rules(
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self,
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package: Package,
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rules: List[ParallelRuleExportSchema]
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):
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for r in rules:
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new_r = ParallelRule()
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new_r.uuid = str(uuid.uuid4()) if not self.preserve_uuids else r.uuid
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new_r.package = package
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new_r.name = r.name
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new_r.description = r.description
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new_r.aliases = r.aliases
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new_r.save()
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for sr in r.simple_rules:
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new_r.simple_rules.add(self._cache[sr.uuid])
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self._cache[r.uuid] = new_r
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def _import_reactions(
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self,
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package: Package,
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reactions: List[ReactionExportSchema],
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):
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for r in reactions:
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new_r = Reaction()
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new_r.uuid = str(uuid.uuid4()) if not self.preserve_uuids else r.uuid
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new_r.package = package
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new_r.name = r.name
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new_r.description = r.description
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new_r.aliases = r.aliases
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new_r.multi_step = r.multi_step
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new_r.medline_references = r.medline_references
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new_r.save()
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for educt in r.educts:
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new_r.educts.add(self._cache[educt.uuid])
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for product in r.products:
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new_r.products.add(self._cache[product.uuid])
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for rule in r.rules:
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new_r.rules.add(self._cache[rule.uuid])
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self._cache[r.uuid] = new_r
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def _import_pathways(
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self,
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package: Package,
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pathways: List[PathwayExportSchema]
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):
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for pw in pathways:
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new_pw = Pathway()
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new_pw.uuid = str(uuid.uuid4()) if not self.preserve_uuids else pw.uuid
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new_pw.package = package
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new_pw.name = pw.name
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new_pw.description = pw.description
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new_pw.aliases = pw.aliases
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new_pw.predicted = pw.predicted
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new_pw.save()
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self._cache[pw.uuid] = new_pw
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for n in pw.nodes:
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new_n = Node()
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new_n.uuid = str(uuid.uuid4()) if not self.preserve_uuids else n.uuid
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new_n.pathway = new_pw
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new_n.name = n.name
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new_n.description = n.description
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new_n.aliases = n.aliases
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new_n.default_node_label = self._cache[n.default_node_label.uuid]
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new_n.depth = n.depth
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new_n.stereo_removed = n.stereo_removed
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new_n.save()
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for nl in n.node_labels:
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new_n.node_labels.add(self._cache[nl.uuid])
|
||||
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||||
self._cache[n.uuid] = new_n
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||||
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||||
for e in pw.edges:
|
||||
new_e = Edge()
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||||
new_e.uuid = str(uuid.uuid4()) if not self.preserve_uuids else e.uuid
|
||||
new_e.pathway = new_pw
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||||
new_e.name = e.name
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||||
new_e.description = e.description
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||||
new_e.aliases = e.aliases
|
||||
new_e.edge_label = self._cache[e.edge_label.uuid]
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new_e.save()
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||||
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for sn in e.start_nodes:
|
||||
new_e.start_nodes.add(self._cache[sn.uuid])
|
||||
|
||||
for en in e.end_nodes:
|
||||
new_e.end_nodes.add(self._cache[en.uuid])
|
||||
|
||||
self._cache[e.uuid] = new_e
|
||||
|
||||
def _import_scenarios(
|
||||
self,
|
||||
package: Package,
|
||||
scenarios: List[ScenarioExportSchema]
|
||||
):
|
||||
for s in scenarios:
|
||||
new_s = Scenario()
|
||||
new_s.uuid = str(uuid.uuid4()) if not self.preserve_uuids else s.uuid
|
||||
new_s.package = package
|
||||
new_s.name = s.name
|
||||
new_s.description = s.description
|
||||
new_s.scenario_date = s.scenario_date
|
||||
new_s.scenario_type = s.scenario_type
|
||||
new_s.save()
|
||||
|
||||
self._cache[s.uuid] = new_s
|
||||
|
||||
def _import_additional_information(
|
||||
self,
|
||||
package: Package,
|
||||
additional_information: List[AdditionalInformationExportSchema]
|
||||
):
|
||||
for ai in additional_information:
|
||||
new_ai = AdditionalInformation()
|
||||
new_ai.uuid = str(uuid.uuid4()) if not self.preserve_uuids else ai.uuid
|
||||
new_ai.package = package
|
||||
new_ai.type = ai.type
|
||||
new_ai.data = ai.data
|
||||
|
||||
if ai.scenario:
|
||||
new_ai.scenario = self._cache[ai.scenario.uuid]
|
||||
|
||||
if ai.attach_object:
|
||||
new_ai.content_object = self._cache[ai.attach_object.uuid]
|
||||
|
||||
new_ai.save()
|
||||
|
||||
self._cache[ai.uuid] = new_ai
|
||||
|
||||
def _link_scenarios_after_import(self, data: PackageExportSchema):
|
||||
collections = [
|
||||
data.compounds,
|
||||
data.simple_rules,
|
||||
data.composite_rules,
|
||||
data.reactions,
|
||||
data.pathways,
|
||||
[n for pw in data.pathways for n in pw.nodes],
|
||||
[e for pw in data.pathways for e in pw.edges],
|
||||
]
|
||||
|
||||
for coll in collections:
|
||||
for elem in coll:
|
||||
elem_obj = self._cache[elem.uuid]
|
||||
for s in elem.scenarios:
|
||||
elem_obj.scenarios.add(self._cache[s.uuid])
|
||||
|
||||
|
||||
def _import_package_from_json(
|
||||
self,
|
||||
) -> Package:
|
||||
try:
|
||||
parsed = PackageExportSchema.model_validate(self._raw_package)
|
||||
except ValidationError as e:
|
||||
logger.error(f"Error validating package data: {e}")
|
||||
raise PackageImportException("Deserialization failed")
|
||||
|
||||
package_uuid = str(uuid.uuid4())
|
||||
if self.preserve_uuids:
|
||||
package_uuid = parsed.uuid
|
||||
|
||||
package_license = License.objects.get(link=parsed.license.link) if parsed.license else None
|
||||
package_classification_level = Package.Classification[parsed.classification_level.upper()]
|
||||
|
||||
print(parsed.classification_level, "->", package_classification_level)
|
||||
|
||||
package = Package()
|
||||
package.uuid = package_uuid
|
||||
package.name = f"{parsed.name} - Imported at {datetime.now()}"
|
||||
package.description = parsed.description
|
||||
package.reviewed = False
|
||||
package.license = package_license
|
||||
package.classification_level = package_classification_level
|
||||
|
||||
if package_classification_level == Package.Classification.SECRET:
|
||||
package.data_pool = Group.objects.get(uuid=parsed.data_pool.uuid)
|
||||
|
||||
package.save()
|
||||
|
||||
# Import Elements
|
||||
self._import_compounds(package, parsed.compounds)
|
||||
self._import_simple_rules(package, parsed.simple_rules)
|
||||
self._import_composite_rules(package, parsed.composite_rules)
|
||||
self._import_reactions(package, parsed.reactions)
|
||||
self._import_pathways(package, parsed.pathways)
|
||||
self._import_scenarios(package, parsed.scenarios)
|
||||
self._import_additional_information(package, parsed.additional_information)
|
||||
self._link_scenarios_after_import(parsed)
|
||||
|
||||
return package
|
||||
|
||||
@staticmethod
|
||||
def sign(data: Dict[str, Any], key: str) -> Dict[str, Any]:
|
||||
@ -339,510 +645,6 @@ class PackageImporter:
|
||||
expected = hmac.new(key.encode(), json_str.encode(), hashlib.sha256).digest()
|
||||
return hmac.compare_digest(signature, expected)
|
||||
|
||||
@transaction.atomic
|
||||
def _import_package_from_json(self, package_data: Dict[str, Any]) -> Package:
|
||||
"""
|
||||
Import a complete package from JSON data.
|
||||
|
||||
Args:
|
||||
package_data: Dictionary containing the package export data
|
||||
|
||||
Returns:
|
||||
The created Package instance
|
||||
"""
|
||||
print(f"Starting import of package: {package_data['name']}")
|
||||
|
||||
# Create the main package
|
||||
package = self._create_package(package_data)
|
||||
|
||||
# Import in dependency order
|
||||
self._import_compounds(package, package_data.get("compounds", []))
|
||||
self._import_structures(package, package_data.get("structures", []))
|
||||
self._import_rules(package, package_data.get("rules", {}))
|
||||
self._import_reactions(package, package_data.get("reactions", []))
|
||||
self._import_pathways(package, package_data.get("pathways", []))
|
||||
self._import_nodes(package, package_data.get("nodes", []))
|
||||
self._import_edges(package, package_data.get("edges", []))
|
||||
self._import_scenarios(package, package_data.get("scenarios", []))
|
||||
|
||||
if package_data.get("models"):
|
||||
self._import_models(package, package_data["models"])
|
||||
|
||||
# Set default structures for compounds (after all structures are created)
|
||||
self._set_default_structures(package_data.get("compounds", []))
|
||||
|
||||
print(f"Package import completed: {package.name}")
|
||||
return package
|
||||
|
||||
def _create_package(self, package_data: Dict[str, Any]) -> Package:
|
||||
"""Create the main package object."""
|
||||
package_uuid = self._get_or_generate_uuid(package_data["uuid"])
|
||||
|
||||
# Handle license
|
||||
license_obj = None
|
||||
if package_data.get("license"):
|
||||
license_data = package_data["license"]
|
||||
license_obj, _ = License.objects.get_or_create(
|
||||
name=license_data["name"],
|
||||
defaults={
|
||||
"cc_string": license_data.get("cc_string", ""),
|
||||
"link": license_data.get("link", ""),
|
||||
"image_link": license_data.get("image_link", ""),
|
||||
},
|
||||
)
|
||||
|
||||
new_name = package_data.get("name")
|
||||
if self.add_import_timestamp:
|
||||
new_name = f"{new_name} - Imported at {datetime.now()}"
|
||||
|
||||
new_reviewed = False
|
||||
if self.trust_reviewed:
|
||||
new_reviewed = package_data.get("reviewed", False)
|
||||
|
||||
package = Package.objects.create(
|
||||
uuid=package_uuid,
|
||||
name=new_name,
|
||||
description=package_data["description"],
|
||||
kv=package_data.get("kv", {}),
|
||||
reviewed=new_reviewed,
|
||||
license=license_obj,
|
||||
)
|
||||
|
||||
self._cache_object("Package", package_data["uuid"], package)
|
||||
print(f"Created package: {package.name}")
|
||||
return package
|
||||
|
||||
def _import_compounds(self, package: Package, compounds_data: List[Dict[str, Any]]):
|
||||
"""Import compounds."""
|
||||
print(f"Importing {len(compounds_data)} compounds...")
|
||||
|
||||
for compound_data in compounds_data:
|
||||
compound_uuid = self._get_or_generate_uuid(compound_data["uuid"])
|
||||
|
||||
compound = Compound.objects.create(
|
||||
uuid=compound_uuid,
|
||||
package=package,
|
||||
name=compound_data["name"],
|
||||
description=compound_data["description"],
|
||||
kv=compound_data.get("kv", {}),
|
||||
# default_structure will be set later
|
||||
)
|
||||
|
||||
# Set aliases if present
|
||||
if compound_data.get("aliases"):
|
||||
compound.aliases = compound_data["aliases"]
|
||||
compound.save()
|
||||
|
||||
self._cache_object("Compound", compound_data["uuid"], compound)
|
||||
|
||||
# Handle external identifiers
|
||||
self._create_external_identifiers(
|
||||
compound, compound_data.get("external_identifiers", [])
|
||||
)
|
||||
|
||||
def _import_structures(self, package: Package, structures_data: List[Dict[str, Any]]):
|
||||
"""Import compound structures."""
|
||||
print(f"Importing {len(structures_data)} compound structures...")
|
||||
|
||||
for structure_data in structures_data:
|
||||
structure_uuid = self._get_or_generate_uuid(structure_data["uuid"])
|
||||
compound_uuid = structure_data["compound"]["uuid"]
|
||||
compound = self._get_cached_object("Compound", compound_uuid)
|
||||
|
||||
if not compound:
|
||||
print(f"Warning: Compound with UUID {compound_uuid} not found for structure")
|
||||
continue
|
||||
|
||||
structure = CompoundStructure.objects.create(
|
||||
uuid=structure_uuid,
|
||||
compound=compound,
|
||||
name=structure_data["name"],
|
||||
description=structure_data["description"],
|
||||
kv=structure_data.get("kv", {}),
|
||||
smiles=structure_data["smiles"],
|
||||
canonical_smiles=structure_data["canonical_smiles"],
|
||||
inchikey=structure_data["inchikey"],
|
||||
normalized_structure=structure_data.get("normalized_structure", False),
|
||||
)
|
||||
|
||||
# Set aliases if present
|
||||
if structure_data.get("aliases"):
|
||||
structure.aliases = structure_data["aliases"]
|
||||
structure.save()
|
||||
|
||||
self._cache_object("CompoundStructure", structure_data["uuid"], structure)
|
||||
|
||||
# Handle external identifiers
|
||||
self._create_external_identifiers(
|
||||
structure, structure_data.get("external_identifiers", [])
|
||||
)
|
||||
|
||||
def _import_rules(self, package: Package, rules_data: Dict[str, Any]):
|
||||
"""Import all types of rules."""
|
||||
print("Importing rules...")
|
||||
|
||||
# Import simple rules first
|
||||
simple_rules_data = rules_data.get("simple_rules", [])
|
||||
print(f"Importing {len(simple_rules_data)} simple rules...")
|
||||
|
||||
for rule_data in simple_rules_data:
|
||||
self._create_simple_rule(package, rule_data)
|
||||
|
||||
# Import parallel rules
|
||||
parallel_rules_data = rules_data.get("parallel_rules", [])
|
||||
print(f"Importing {len(parallel_rules_data)} parallel rules...")
|
||||
|
||||
for rule_data in parallel_rules_data:
|
||||
self._create_parallel_rule(package, rule_data)
|
||||
|
||||
def _create_simple_rule(self, package: Package, rule_data: Dict[str, Any]):
|
||||
"""Create a simple rule (SimpleAmbitRule or SimpleRDKitRule)."""
|
||||
rule_uuid = self._get_or_generate_uuid(rule_data["uuid"])
|
||||
rule_type = rule_data.get("rule_type", "SimpleRule")
|
||||
|
||||
common_fields = {
|
||||
"uuid": rule_uuid,
|
||||
"package": package,
|
||||
"name": rule_data["name"],
|
||||
"description": rule_data["description"],
|
||||
"kv": rule_data.get("kv", {}),
|
||||
}
|
||||
|
||||
if rule_type == "SimpleAmbitRule":
|
||||
rule = SimpleAmbitRule.objects.create(
|
||||
**common_fields,
|
||||
smirks=rule_data.get("smirks", ""),
|
||||
reactant_filter_smarts=rule_data.get("reactant_filter_smarts", ""),
|
||||
product_filter_smarts=rule_data.get("product_filter_smarts", ""),
|
||||
)
|
||||
elif rule_type == "SimpleRDKitRule":
|
||||
rule = SimpleRDKitRule.objects.create(
|
||||
**common_fields, reaction_smarts=rule_data.get("reaction_smarts", "")
|
||||
)
|
||||
else:
|
||||
rule = SimpleRule.objects.create(**common_fields)
|
||||
|
||||
# Set aliases if present
|
||||
if rule_data.get("aliases"):
|
||||
rule.aliases = rule_data["aliases"]
|
||||
rule.save()
|
||||
|
||||
self._cache_object("SimpleRule", rule_data["uuid"], rule)
|
||||
return rule
|
||||
|
||||
def _create_parallel_rule(self, package: Package, rule_data: Dict[str, Any]):
|
||||
"""Create a parallel rule."""
|
||||
rule_uuid = self._get_or_generate_uuid(rule_data["uuid"])
|
||||
|
||||
rule = ParallelRule.objects.create(
|
||||
uuid=rule_uuid,
|
||||
package=package,
|
||||
name=rule_data["name"],
|
||||
description=rule_data["description"],
|
||||
kv=rule_data.get("kv", {}),
|
||||
)
|
||||
|
||||
# Set aliases if present
|
||||
if rule_data.get("aliases"):
|
||||
rule.aliases = rule_data["aliases"]
|
||||
rule.save()
|
||||
|
||||
# Add simple rules
|
||||
for simple_rule_ref in rule_data.get("simple_rules", []):
|
||||
simple_rule = self._get_cached_object("SimpleRule", simple_rule_ref["uuid"])
|
||||
if simple_rule:
|
||||
rule.simple_rules.add(simple_rule)
|
||||
|
||||
self._cache_object("ParallelRule", rule_data["uuid"], rule)
|
||||
return rule
|
||||
|
||||
def _import_reactions(self, package: Package, reactions_data: List[Dict[str, Any]]):
|
||||
"""Import reactions."""
|
||||
print(f"Importing {len(reactions_data)} reactions...")
|
||||
|
||||
for reaction_data in reactions_data:
|
||||
reaction_uuid = self._get_or_generate_uuid(reaction_data["uuid"])
|
||||
|
||||
reaction = Reaction.objects.create(
|
||||
uuid=reaction_uuid,
|
||||
package=package,
|
||||
name=reaction_data["name"],
|
||||
description=reaction_data["description"],
|
||||
kv=reaction_data.get("kv", {}),
|
||||
multi_step=reaction_data.get("multi_step", False),
|
||||
medline_references=reaction_data.get("medline_references", []),
|
||||
)
|
||||
|
||||
# Set aliases if present
|
||||
if reaction_data.get("aliases"):
|
||||
reaction.aliases = reaction_data["aliases"]
|
||||
reaction.save()
|
||||
|
||||
# Add educts and products
|
||||
for educt_ref in reaction_data.get("educts", []):
|
||||
compound = self._get_cached_object("CompoundStructure", educt_ref["uuid"])
|
||||
if compound:
|
||||
reaction.educts.add(compound)
|
||||
|
||||
for product_ref in reaction_data.get("products", []):
|
||||
compound = self._get_cached_object("CompoundStructure", product_ref["uuid"])
|
||||
if compound:
|
||||
reaction.products.add(compound)
|
||||
|
||||
# Add rules
|
||||
for rule_ref in reaction_data.get("rules", []):
|
||||
# Try to find rule in different caches
|
||||
rule = self._get_cached_object(
|
||||
"SimpleRule", rule_ref["uuid"]
|
||||
) or self._get_cached_object("ParallelRule", rule_ref["uuid"])
|
||||
if rule:
|
||||
reaction.rules.add(rule)
|
||||
|
||||
self._cache_object("Reaction", reaction_data["uuid"], reaction)
|
||||
|
||||
# Handle external identifiers
|
||||
self._create_external_identifiers(
|
||||
reaction, reaction_data.get("external_identifiers", [])
|
||||
)
|
||||
|
||||
def _import_pathways(self, package: Package, pathways_data: List[Dict[str, Any]]):
|
||||
"""Import pathways."""
|
||||
print(f"Importing {len(pathways_data)} pathways...")
|
||||
|
||||
for pathway_data in pathways_data:
|
||||
pathway_uuid = self._get_or_generate_uuid(pathway_data["uuid"])
|
||||
|
||||
pathway = Pathway.objects.create(
|
||||
uuid=pathway_uuid,
|
||||
package=package,
|
||||
name=pathway_data["name"],
|
||||
description=pathway_data["description"],
|
||||
kv=pathway_data.get("kv", {}),
|
||||
# setting will be handled separately if needed
|
||||
)
|
||||
|
||||
# Set aliases if present
|
||||
if pathway_data.get("aliases"):
|
||||
pathway.aliases = pathway_data["aliases"]
|
||||
pathway.save()
|
||||
|
||||
self._cache_object("Pathway", pathway_data["uuid"], pathway)
|
||||
|
||||
def _import_nodes(self, package: Package, nodes_data: List[Dict[str, Any]]):
|
||||
"""Import pathway nodes."""
|
||||
print(f"Importing {len(nodes_data)} nodes...")
|
||||
|
||||
for node_data in nodes_data:
|
||||
node_uuid = self._get_or_generate_uuid(node_data["uuid"])
|
||||
pathway_uuid = node_data["pathway"]["uuid"]
|
||||
pathway = self._get_cached_object("Pathway", pathway_uuid)
|
||||
|
||||
if not pathway:
|
||||
print(f"Warning: Pathway with UUID {pathway_uuid} not found for node")
|
||||
continue
|
||||
|
||||
# For now, we'll set default_node_label to None and handle it later
|
||||
# as it requires compound structures to be fully imported
|
||||
node = Node.objects.create(
|
||||
uuid=node_uuid,
|
||||
pathway=pathway,
|
||||
name=node_data["name"],
|
||||
description=node_data["description"],
|
||||
kv=node_data.get("kv", {}),
|
||||
depth=node_data.get("depth", 0),
|
||||
default_node_label=self._get_cached_object(
|
||||
"CompoundStructure", node_data["default_node_label"]["uuid"]
|
||||
),
|
||||
)
|
||||
|
||||
# Set aliases if present
|
||||
if node_data.get("aliases"):
|
||||
node.aliases = node_data["aliases"]
|
||||
node.save()
|
||||
|
||||
self._cache_object("Node", node_data["uuid"], node)
|
||||
# Store node_data for later processing of relationships
|
||||
node._import_data = node_data
|
||||
|
||||
def _import_edges(self, package: Package, edges_data: List[Dict[str, Any]]):
|
||||
"""Import pathway edges."""
|
||||
print(f"Importing {len(edges_data)} edges...")
|
||||
|
||||
for edge_data in edges_data:
|
||||
edge_uuid = self._get_or_generate_uuid(edge_data["uuid"])
|
||||
pathway_uuid = edge_data["pathway"]["uuid"]
|
||||
pathway = self._get_cached_object("Pathway", pathway_uuid)
|
||||
|
||||
if not pathway:
|
||||
print(f"Warning: Pathway with UUID {pathway_uuid} not found for edge")
|
||||
continue
|
||||
|
||||
# For now, we'll set edge_label to None and handle it later
|
||||
edge = Edge.objects.create(
|
||||
uuid=edge_uuid,
|
||||
pathway=pathway,
|
||||
name=edge_data["name"],
|
||||
description=edge_data["description"],
|
||||
kv=edge_data.get("kv", {}),
|
||||
edge_label=self._get_cached_object("Reaction", edge_data["edge_label"]["uuid"]),
|
||||
)
|
||||
|
||||
# Set aliases if present
|
||||
if edge_data.get("aliases"):
|
||||
edge.aliases = edge_data["aliases"]
|
||||
edge.save()
|
||||
|
||||
# Add start and end nodes
|
||||
for start_node_ref in edge_data.get("start_nodes", []):
|
||||
node = self._get_cached_object("Node", start_node_ref["uuid"])
|
||||
if node:
|
||||
edge.start_nodes.add(node)
|
||||
|
||||
for end_node_ref in edge_data.get("end_nodes", []):
|
||||
node = self._get_cached_object("Node", end_node_ref["uuid"])
|
||||
if node:
|
||||
edge.end_nodes.add(node)
|
||||
|
||||
self._cache_object("Edge", edge_data["uuid"], edge)
|
||||
|
||||
def _import_scenarios(self, package: Package, scenarios_data: List[Dict[str, Any]]):
|
||||
"""Import scenarios."""
|
||||
print(f"Importing {len(scenarios_data)} scenarios...")
|
||||
|
||||
# First pass: create scenarios without parent relationships
|
||||
for scenario_data in scenarios_data:
|
||||
scenario_uuid = self._get_or_generate_uuid(scenario_data["uuid"])
|
||||
|
||||
scenario_date = None
|
||||
if scenario_data.get("scenario_date"):
|
||||
scenario_date = scenario_data["scenario_date"]
|
||||
|
||||
scenario = Scenario.objects.create(
|
||||
uuid=scenario_uuid,
|
||||
package=package,
|
||||
name=scenario_data["name"],
|
||||
description=scenario_data["description"],
|
||||
kv=scenario_data.get("kv", {}),
|
||||
scenario_date=scenario_date,
|
||||
scenario_type=scenario_data.get("scenario_type"),
|
||||
additional_information=scenario_data.get("additional_information", {}),
|
||||
)
|
||||
|
||||
self._cache_object("Scenario", scenario_data["uuid"], scenario)
|
||||
# Store scenario_data for later processing of parent relationships
|
||||
scenario._import_data = scenario_data
|
||||
|
||||
# Second pass: set parent relationships
|
||||
for scenario_data in scenarios_data:
|
||||
if scenario_data.get("parent"):
|
||||
scenario = self._get_cached_object("Scenario", scenario_data["uuid"])
|
||||
parent = self._get_cached_object("Scenario", scenario_data["parent"]["uuid"])
|
||||
if scenario and parent:
|
||||
scenario.parent = parent
|
||||
scenario.save()
|
||||
|
||||
def _import_models(self, package: Package, models_data: List[Dict[str, Any]]):
|
||||
"""Import EPModels."""
|
||||
print(f"Importing {len(models_data)} models...")
|
||||
|
||||
for model_data in models_data:
|
||||
model_uuid = self._get_or_generate_uuid(model_data["uuid"])
|
||||
model_type = model_data.get("model_type", "EPModel")
|
||||
|
||||
common_fields = {
|
||||
"uuid": model_uuid,
|
||||
"package": package,
|
||||
"name": model_data["name"],
|
||||
"description": model_data["description"],
|
||||
"kv": model_data.get("kv", {}),
|
||||
}
|
||||
|
||||
# Add PackageBasedModel fields if present
|
||||
if "threshold" in model_data:
|
||||
common_fields.update(
|
||||
{
|
||||
"threshold": model_data.get("threshold"),
|
||||
"eval_results": model_data.get("eval_results", {}),
|
||||
"model_status": model_data.get("model_status", "INITIAL"),
|
||||
}
|
||||
)
|
||||
|
||||
# Create the appropriate model type
|
||||
if model_type == "RuleBasedRelativeReasoning":
|
||||
model = RuleBasedRelativeReasoning.objects.create(
|
||||
**common_fields,
|
||||
min_count=model_data.get("min_count", 1),
|
||||
max_count=model_data.get("max_count", 10),
|
||||
)
|
||||
elif model_type == "MLRelativeReasoning":
|
||||
model = MLRelativeReasoning.objects.create(**common_fields)
|
||||
elif model_type == "EnviFormer":
|
||||
model = EnviFormer.objects.create(**common_fields)
|
||||
else:
|
||||
model = EPModel.objects.create(**common_fields)
|
||||
|
||||
# Set aliases if present
|
||||
if model_data.get("aliases"):
|
||||
model.aliases = model_data["aliases"]
|
||||
model.save()
|
||||
|
||||
# Add package relationships for PackageBasedModel
|
||||
if hasattr(model, "rule_packages"):
|
||||
for pkg_ref in model_data.get("rule_packages", []):
|
||||
pkg = self._get_cached_object("Package", pkg_ref["uuid"])
|
||||
if pkg:
|
||||
model.rule_packages.add(pkg)
|
||||
|
||||
for pkg_ref in model_data.get("data_packages", []):
|
||||
pkg = self._get_cached_object("Package", pkg_ref["uuid"])
|
||||
if pkg:
|
||||
model.data_packages.add(pkg)
|
||||
|
||||
for pkg_ref in model_data.get("eval_packages", []):
|
||||
pkg = self._get_cached_object("Package", pkg_ref["uuid"])
|
||||
if pkg:
|
||||
model.eval_packages.add(pkg)
|
||||
|
||||
self._cache_object("EPModel", model_data["uuid"], model)
|
||||
|
||||
def _set_default_structures(self, compounds_data: List[Dict[str, Any]]):
|
||||
"""Set default structures for compounds after all structures are created."""
|
||||
print("Setting default structures for compounds...")
|
||||
|
||||
for compound_data in compounds_data:
|
||||
if compound_data.get("default_structure"):
|
||||
compound = self._get_cached_object("Compound", compound_data["uuid"])
|
||||
structure = self._get_cached_object(
|
||||
"CompoundStructure", compound_data["default_structure"]["uuid"]
|
||||
)
|
||||
if compound and structure:
|
||||
compound.default_structure = structure
|
||||
compound.save()
|
||||
|
||||
def _create_external_identifiers(self, obj, identifiers_data: List[Dict[str, Any]]):
|
||||
"""Create external identifiers for an object."""
|
||||
for identifier_data in identifiers_data:
|
||||
# Get or create the external database
|
||||
db_data = identifier_data["database"]
|
||||
database, _ = ExternalDatabase.objects.get_or_create(
|
||||
name=db_data["name"],
|
||||
defaults={
|
||||
"base_url": db_data.get("base_url", ""),
|
||||
"full_name": db_data.get("name", ""),
|
||||
"description": "",
|
||||
"is_active": True,
|
||||
},
|
||||
)
|
||||
|
||||
# Create the external identifier
|
||||
ExternalIdentifier.objects.create(
|
||||
content_object=obj,
|
||||
database=database,
|
||||
identifier_value=identifier_data["identifier_value"],
|
||||
url=identifier_data.get("url", ""),
|
||||
is_primary=identifier_data.get("is_primary", False),
|
||||
)
|
||||
|
||||
|
||||
class PathwayUtils:
|
||||
def __init__(self, pathway: "Pathway"):
|
||||
|
||||
Reference in New Issue
Block a user