PubChemRDF: towards the semantic annotation of PubChem compound and substance databases

Table 2 CHEMINF IDs, corresponding labels, and definitions of terms used to annotate interrelationship between compounds and substances

CHEMINF term ID	Label	Definition
CHEMINF_000477	Has PubChem normalized counterpart	Non-symmetric^a predicate between substance as domain^b and compound as range^c
CHEMINF_000480	Has component with uncharged counterpart	Non-symmetric predicate between a mixture compound as domain and its component as range
CHEMINF_000455^d	Is isotopologue of	Symmetric^e predicate between two compounds (isotopomers)
CHEMINF_000461^d	Is stereoisomer of	Symmetric predicate between two compounds (stereoisomers)
CHEMINF_000462	Has same connectivity as	Symmetric predicate between two compounds with same connectivity
CHEMINF_000482	Similar to by PubChem 2-D similarity algorithm	Symmetric predicate between two similar compounds according to 2-D Tanimoto score
CHEMINF_000483	Similar to by PubChem 3-D similarity algorithm	Symmetric predicate between two similar compound according to 3-D Shape and Color Tanimoto scores

^aNon-symmetric means the subject and object in the triple are not interchangeable.
^bDomain is the subject of triple.
^cRange is the object of triple.
^dThe predicate is sub-property of CHEMINF_000462.
^eSymmetric means the subject and object in the triple are interchangeable.

ISSN: 1758-2946