Drafting IUPAC Name Property filtering with v0.5

kif_lib/compiler/sparql/mapping/pubchem.py

@@ -93,6 +93,9 @@ def set_normalize_casrn(self, normalize_casrn: bool | None) -> None:
 
     _re_canonical_smiles: Final[re.Pattern] = re.compile(
         r'^[A-Za-z0-9+\-\*=#$:()\.>/\\\[\]%]+$')
+
+    _re_iupac_name: Final[re.Pattern] = re.compile(
+        r'^[A-Za-z0-9+\-\*=#$:()\.>/\\\[\]%]+$')
 
     _re_cas_registry_number: Final[re.Pattern] = re.compile(
         r'^\d+-\d+-\d+$')
@@ -125,6 +128,10 @@ def set_normalize_casrn(self, normalize_casrn: bool | None) -> None:
     #: Checks whether argument is a canonical SMILES value.
     CheckCanonicalSMILES: Final[M.EntryCallbackArgProcessorAlias] =\
         functools.partial(M.CheckLiteral, match=_re_canonical_smiles)
+
+    #: Checks whether argument is a IUPAC Name value.
+    CheckIUPACName: Final[M.EntryCallbackArgProcessorAlias] =\
+        functools.partial(M.CheckLiteral, match=_re_iupac_name)
 
     #: Checks whether argument is a CAS Registry Number.
     CheckCAS_RegistryNumber: Final[M.EntryCallbackArgProcessorAlias] =\
@@ -217,6 +224,17 @@ def wd_label_compound(self, c: C, x: V_URI, y: VLiteral):
             (attr, RDF.type, CHEMINF.IUPAC_Name_generated_by_LexiChem),
             (attr, SIO.has_value, y))
 
+    @M.register(
+        [wd.IUPAC_Name(Item(x), Text(y, 'en'))],
+        {x: CheckCompound(),
+         y: CheckIUPACName(set_language='en')})
+    def wd_IUPAC_Name(self, c: C, x: V_URI, y: VLiteral):
+        attr = c.bnode()
+        c.q.triples()(
+            (x, SIO.has_attribute, attr),
+            (attr, RDF.type, CHEMINF.IUPAC_Name_generated_by_LexiChem),
+            (attr, SIO.has_value, y))
+
     @M.register(
         [wd.canonical_SMILES(Item(x), String(y))],
         {x: CheckCompound(),

kif_lib/store/mapping/pubchem.py

@@ -125,6 +125,18 @@ def check_canonical_SMILES(cls, v: Value) -> str:
                Spec.Skip: `v` is not a canonical SMILES.
             """
             return cls.check_string(v).content
+
+        @classmethod
+        def check_IUPAC_Name(cls, v: Value) -> str:
+            """Checks whether `v` is a IUPAC Name.
+
+            Returns:
+               The string value of `v`.
+
+            Raises:
+               Spec.Skip: `v` is not a IUPAC Name.
+            """
+            return cls.check_text(v).content
 
         @classmethod
         def check_chemical_formula(cls, v: Value) -> str:
@@ -572,6 +584,27 @@ def wd_COMPOUND_description(
         (chebi_class, IAO.definition, v))
 
 
+@PubChemMapping.register(
+    property=wd.IUPAC_Name,
+    datatype=TextDatatype(),
+    subject_prefix=PubChemMapping.COMPOUND)
+def wd_IUPAC_Name(
+        spec: Spec,
+        q: Builder,
+        s: TTrm,
+        p: TTrm,
+        v: TTrm
+) -> None:
+    if isinstance(v, Value):
+        ###
+        # IMPORTANT: IUPAC values in PubChem are tagged with @en.
+        ###
+        v = Text(spec.check_IUPAC_Name(cast(Value, v)), 'en')
+    with q.sp(s, SIO.has_attribute) as sp:
+        sp.pairs(
+            (RDF.type, CHEMINF.IUPAC_Name_generated_by_LexiChem),
+            (SIO.has_value, v))
+
 @PubChemMapping.register(
     property=wd.canonical_SMILES,
     datatype=StringDatatype(),

kif_lib/vocabulary/wd/property.py

@@ -14,6 +14,7 @@
 auxiliary_verb = P(5401)
 based_on_heuristic = P(887)
 canonical_SMILES = P(233)
+IUPAC_Name = P(2561)
 capital = P(36)
 CAS_Registry_Number = P(231)
 ChEBI_ID = P(683)
@@ -190,6 +191,7 @@
     'author_name_string',
     'auxiliary_verb',
     'based_on_heuristic',
+    'IUPAC_Name',
     'canonical_SMILES',
     'capital',
     'CAS_Registry_Number',