UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers

Table 2 Search criterion C is used to define the `Component mapping’ relationship

Setting	Component mapping relationship.	Description
0	Matches	The Query InChI matches the InChI assigned to the src_compound_id
1	Matches a component of	The Query InChI matches a component of the InChI assigned to this src_compound_id.
2	Has a component which matches	A component of the Query InChI matches the InChI assigned to the src_compound_id
3	Has a component which matches a component of	A component of the Query InChI matches a component of the InChI assigned to src_compound_id
4	-	0-3 simultaneously

Criteria C defines the relationships that will be searched for between the query and retrieved InChIs. C is set to `0’ by default, but may be changed by the user to search with more complex relationships. Setting criterion C to `4’ will run all 4 options (0–3) simultaneously.

ISSN: 1758-2946