get.fingerprint {rcdk} | R Documentation |
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
get.fingerprint(molecule, depth=6, size=1024)
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 |
A numeric vectors whose elements indicate the bit positions set to one
Rajarshi Guha (rguha@indiana.edu)
draw.molecule
, link{load.molecules}