Folded fixed length bit string representation of the ECFP descriptor family.
Calculates ECFP (fixed length folded binary vector representation) descriptors.
Interface representing ECFP generator constructor.
ECFP parameters class.
Builder class for the immutable parameter object.
MDTable reader for ECFP/FCFP.
Predefined atom typing settings for ECFP fingerprint family.
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).
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.