Table 1 Summary of search criteria for connectivity searching
From: UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers
Search criterion | Criterion name | Definition |
|---|---|---|
A | Source | Filter the retrieved results to show only data from a particular src_id (0 = show all sources). |
B | Pattern | Define the search pattern (0 = match on FIKHB, 1 = match of Standard InChIKey minus proton flag). |
C | Component mapping | Define component mapping. May be set to 1, 2, 3 or 4 (see Table 2). |
D | Frequency block | Block sub-queries (where C is set to 1 or 3) for a given single-component InChI on the basis of the frequency of occurrence of this single-component InChI in multiple component InChIs in UniChem. |
E | InChI length block | Block sub-queries (where C is set to 1 or 3) for a given a single-component InChI on the basis of the length of the Standard InChI up to the end of the connection layer of the InChI. |
F | Labels | Highlight frequently occurring FIKHBs in composite Standard InChIs by adding labels (0 = Add labels, 1 = Do not use labels). |
G | Assignment | Assignment status of retrieved data. (0 = only current, 1 = current and obsolete). |
H | Structure | Define the data structure of the retrieved data set. [web services only] |