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: