Atom-pair based 2D pharmacophore fingerprints are defined as the collection of all atom-atom pharmacophore feature pairs along with their topological distances. In order to make the handling of this often large amount of data easier, the data set is represented in histograms. One histogram is associated with each pharmacophore feature pair (for example acceptor-acceptor, donor-positive, negative-hydrophobic etc.).
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.
Interface Summary Interface Description PfComparatorComparator for
PfGeneratorGenerates 2D pharmacophore fingerprints. PfParameters.ConstructPfGeneratorInterface representing PF generator constructor. PfTableReader.FactoryFactory class. PharmacophoreFP2D pharmacophore fingerprint representation.
Class Summary Class Description PfParametersPharmacophore FP parameters class. PfParameters.BuilderBuilder class for the immutable parameter object. PfTableReaderMDTable reader for 2D pharmacophore fingerprints.