Package com.chemaxon.descriptors.fingerprints.ecfp

package com.chemaxon.descriptors.fingerprints.ecfp

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.

See Also:

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

Class	Description
Ecfp	Folded fixed length bit string representation of the ECFP descriptor family.
EcfpAtomTypizers	Predefined atom typing settings for ECFP fingerprint family.
EcfpComparator	Comparator for Ecfp descriptor representation.
EcfpGenerator	Calculates ECFP (fixed length folded binary vector representation) descriptors.
EcfpParameters	ECFP parameters class.
EcfpParameters.Builder	Builder class for the immutable parameter object.
EcfpParameters.ConstructEcfpGenerator	Interface representing ECFP generator constructor.
EcfpTableReader	MDTable reader for ECFP/FCFP.
EcfpTableReader.Factory	Factory class.