get.fingerprint {rcdk}R Documentation

Evaluate Fingerprints

Description

This function evaluates fingerprints for a set of molecules or a single molecule. Currently only the CDK defaults are used for evaluation.

Depending on whether the input is a single IAtomContainer object, a list or single vector is returned. Each element of the list is a vector containing the bit positions of the fingerprint that are on. These lists (or individual vectors) can be manipulated using the fingerprint package

Usage

    get.fingerprint(molecule, depth=6, size=1024)

Arguments

molecule An IAtomContainer object that can be obtained by loading them from disk or drawing them in the editor.
depth The search depth
size The length of the fingerprint bit string

Value

A numeric vectors whose elements indicate the bit positions set to one

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

draw.molecule, link{load.molecules}


[Package rcdk version 2.6.1 Index]