Search type differences
The details presented within the following tables are kindly provided by and reproduced from ChemAxon (www.chemaxon.com).
| Search Type | Search Feature | |||||||
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| Similarity | Tests if the target contains query | Tests if the query contains target | Full fragment coverage | Exact topology matching | Exact stereo matching | Exact atom features matching | Exact bond matching | |
| SUBSTRUCTURE | n/a |  |
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| MAJOR MATCH | n/a | n/a | |
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| BASIC | n/a | |
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| IDENTICAL | n/a | |
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| SIMILARITY | |
n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Search feature definitions
| Feature | Definition |
|---|---|
| Similarity | Uses chemical hashed binary fingerprint and Tanimoto metrics. |
| Exact topology matching | The whole molecular graph must match (implicit and explicit hydrogens are treated as equal). |
| Exact stereo matching | Equality is needed in stereochemistry (e.g. a non-stereo query only matches a non-stereo target). |
| Exact atom feature matching | Within SureChEMBL, the following atom properties are required (e.g. an uncharged query only matches an uncharged target), and includes the following switches:
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| Exact bond matching | Generic bonds are not evaluated, equality is needed. |
| Query | Target | Hit | |
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| Basic structure search | Substructure search | ||
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