jklustor-all-api-0.0.7-20140619012755 (ChemAxon)

Package com.chemaxon.descriptors.fingerprints.ecfp

API of the ECFP fingerprint family molecular descriptors.


Interface Summary
Ecfc List of identifiers occurrence counts representation of XCFX descriptor family.
Ecfl List of unique identifiers representation of XCFC descriptor family.
Ecfp Folded fixed length bit string representation of the ECFP descriptor family.
EcfpComparator Comparator for Ecfp descriptor representation.
EcfpGenerator Calculates ECFP (fixed length folded binary vector representation) descriptors.
EcfpParameters.ConstructEcfpGenerator Interface representing ECFP generator constructor.
EcfpTableReader.Factory Factory class.

Class Summary
EcfpParameters ECFP parameters class.
EcfpParameters.Builder Builder class for the immutable parameter object.
EcfpTableReader MDTable reader for ECFP/FCFP.

Enum Summary
EcfpAtomTypizers Predefined atom typing settings for ECFP fingerprint family.

Package com.chemaxon.descriptors.fingerprints.ecfp Description

API of the ECFP fingerprint family molecular descriptors.

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).

Current limitations:

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.

Gabor Imre
See Also:

jklustor-all-api-0.0.7-20140619012755 (ChemAxon)