convAPtoFP: Fingerprints from descriptor vectors

In wind22zhu/BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs, RNAs and Their Interactions

Description

Fingerprints from descriptor vectors

Usage

convAPtoFP(x, descnames = 1024)

Arguments

x	Object of classe APset or list of vectors
descnames	Descriptor set to consider for fingerprint encoding. If a single value from 1-4096 is provided then the function uses the corresponding number of the most frequent atom pairs stored in the apfp data set provided by the package. Alternatively, one can provide here any custom atom pair selection in form of a character vector.

Details

Generates fingerprints from descriptor vectors such as atom pairs stored in APset or list containers. The obtained fingerprints can be used for structure similarity comparisons, searching and clustering. Due to their compact size, computations on fingerprints are often more time and memory efficient than on their much more complex atom pair counterparts.

Value

A FPset

Author(s)

Min-feng Zhu <[e-mail]>

See Also

See convSDFtoAP for Atom pair library.

Examples

data(sdfbcl)
apbcl = convSDFtoAP(sdfbcl)
fpbcl = convAPtoFP(apbcl)

wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 p.m.