fp.read reads in a set of fingerprints from a file. Fingerprint
output from the CDK, MOE and BCI can be handled.
Each fingerprint is represented as a fingerprint object.
fp.read returns a list structure, each element being a
fingerprint or nfeatvec object, depending on the value
of the binary argument.
fp.read.to.matrix is a utility function that reads the fingerprints directly to
matrix form (columns are the bit positions and the rows are the objects whose fingerprints
have been evaluated). Note that this method does not currently work with feature vector
fingerprints.
fp.read(f='fingerprint.txt', size=1024, lf=cdk.lf, header=FALSE, binary=TRUE)
fp.read.to.matrix(f='fingerprint.txt', size=1024, lf=cdk.lf, header=FALSE)File containing the fingperprints
The bit length of the fingerprints being considered
A line reading function that parses a single line from a fingerprint file. A number of functions are provided that parse the fingerprints from the output of the CDK, MOE and the BCI toolkit. In addition, support is now available for the FPS format from the chemfp project (http://code.google.com/p/chem-fingerprints).
Indicates whether the first line of the fingerprint file is a header line
If TRUE indicates that a binary fingerprint will be read in. Otherwise indicates
that a feature vector style fingerprint (such as from a circular fingerprint) is being
read in
A list or matrix of fingerprints