ECFPs are circular topological fingerprints designed for molecular characterization, similarity searching, and structure-activity…

Calculates lowest and highest eigenvalues of the original Burden matrix and the three variant introduced by Pearlamn and Smith (r…

The fingerprints encode the topological connection between atoms of the chemical graph. Though such encoding loses information, s…

Implements hydrogen bond acceptor atom count as a scalar descriptor.

Implements hidrogen bond donor atom count as a scalar descriptor.

Implements HeavyAtomCount (number of non-hydrogen atoms) as a scalar descriptor.

Implements logD value as a scalar descriptor.

Implements logP value as a scalar descriptor.

The fingerprints encode the Maccs Key.

Implements Mass (total mass of molecule) value as a scalar descriptor. Is like molecular weight but it is actually mass, so we sh…

Calculates the dissimilarity using different descriptors and several different metrics.

The fingerprints (which are chemical descriptors) are constructed from sequences of histograms, each of these histograms have the…

Reaction Fingerprint descriptors.

Calculates the dissimilarity between two reaction fingerprints using several different metrics.

Screen3D is a search tool that offers a new and fast similarity search strategy for three dimensional molecular structures. It he…

Shape descriptor implements a 3D alignment based similarity calculation. At descriptor generation a specific molecule representat…

Calculates the similarity between two fingerprints using several different metrics.

Implements TPSA (Topological Polar Surface Area) value as a scalar descriptor.