Package com.chemaxon.descriptors.fingerprints.ecfp

API of the ECFP fingerprint family molecular descriptors.

See: Description

Interface Summary

Interface	Description
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

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

Enum Summary

Enum	Description
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:

• 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.

Author:

Gabor Imre

See Also:

http://www.chemaxon.com/jchem/doc/user/ECFP.html