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12 changes: 11 additions & 1 deletion chebi_utils/obo_extractor.py
Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,7 @@ def _term_data(doc: "fastobo.term.TermFrame") -> dict | None:
parents: list[str] = []
relations: dict = dict()
name: str | None = None
definition: str | None = None
smiles: str | None = None
subset: str | None = None

Expand All @@ -50,6 +51,8 @@ def _term_data(doc: "fastobo.term.TermFrame") -> dict | None:
parents.append(_chebi_id_to_str(str(clause.term)))
elif isinstance(clause, fastobo.term.NameClause):
name = str(clause.name)
elif isinstance(clause, fastobo.term.DefClause):
definition = str(clause.definition)
elif isinstance(clause, fastobo.term.SubsetClause):
subset = str(clause.subset)

Expand All @@ -58,6 +61,7 @@ def _term_data(doc: "fastobo.term.TermFrame") -> dict | None:
"parents": parents,
"relations": relations,
"name": name,
"definition": definition,
"smiles": smiles,
"subset": subset,
}
Expand Down Expand Up @@ -104,7 +108,13 @@ def build_chebi_graph(filepath: str | Path) -> nx.DiGraph:
continue

node_id = term["id"]
graph.add_node(node_id, name=term["name"], smiles=term["smiles"], subset=term["subset"])
graph.add_node(
node_id,
name=term["name"],
definition=term["definition"],
smiles=term["smiles"],
subset=term["subset"],
)

for parent_id in term["parents"]:
graph.add_edge(node_id, parent_id, relation="is_a")
Expand Down
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