Extended-Connectivity Fingerprints (ECFPs) are circular topological fingerprints representing various molecular features. This descriptor family can be characterized by the represented molecular features, as well the representation of the circular neighborhoods.
This API discriminates based on descriptor representation: the features can be represented as folded binary fingerprints (ECFP), duplicate filtered feature lists (ECFL) or feature occurence count statistics (ECFC).
- Only the folded binary fingerprint representation (ECFP) supported
- Two default atom typing are supported configurations (ECFP and FCFP).
Please note that classes and interfaces in this package are marked with @Beta annotation, so they can be subject of incompatible changes or removal in later releases.
Interface Summary Interface Description EcfpFolded fixed length bit string representation of the ECFP descriptor family. EcfpComparatorComparator for
EcfpGeneratorCalculates ECFP (fixed length folded binary vector representation) descriptors. EcfpParameters.ConstructEcfpGeneratorInterface representing ECFP generator constructor. EcfpTableReader.FactoryFactory class.
Class Summary Class Description EcfpParametersECFP parameters class. EcfpParameters.BuilderBuilder class for the immutable parameter object. EcfpTableReaderMDTable reader for ECFP/FCFP.
Enum Summary Enum Description EcfpAtomTypizersPredefined atom typing settings for ECFP fingerprint family.