get.fingerprint

An <code>IAtomContainer</code> object that can be obtained
    by loading them from disk or drawing them in the editor.

molecule

depth

size

This function evaluates fingerprints for a set of molecules or
  a single molecule. Currently only the CDK defaults are used for
  evaluation.<p></p><p>  Depending on whether the input is a single <code>IAtomContainer</code>
  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
  <code>fingerprint</code> package</p>

programming

This package allows the user to access functionality in the
 CDK, a Java framework for cheminformatics. This allows the user to load
 molecules, evaluate fingerprints, calculate molecular descriptors and so on. 
 In addition the CDK API allows the user to view structures in 2D. The package
 can also use JChemPaint, to draw 2D structure and use them within R and Jmol to
 view structures in 3D

get.fingerprint: Evaluate Fingerprints

Description

Usage

Arguments

Value

See Also