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Search type differences

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The details presented within the following tables are kindly provided by and reproduced from ChemAxon (www.chemaxon.com).

Search TypeSearch Feature
SimilarityTests if the target contains queryTests if the query contains targetFull fragment coverageExact topology matchingExact stereo matchingExact atom features matchingExact bond matching
SUBSTRUCTURE n/a
MAJOR MATCH n/a n/a
BASIC n/a
IDENTICAL n/a
SIMILARITY n/a n/a n/a n/a n/a n/a n/a

 

Search feature definitions

FeatureDefinition
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:
  • chargeMatching : exact
  • isotopeMatching : exact
  • exactQueryAtomMatching : true
  • radicalMatching : exact
  • valenceMatching : exact
Exact bond matching Generic bonds are not evaluated, equality is needed.

 

QueryTargetHit
Basic structure searchSubstructure search
 

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