rcellminer (version 1.4.2)

compareFingerprints: Compare Structure Fingerprints to NCI DTP Compounds

Description

This function compares the first SMILES structure to all other structures given.

Usage

compareFingerprints(ids = NULL, smiles = NULL, fpType = "standard",
  verbose = TRUE, fingerprint.list = NULL)

Arguments

ids

a vector of IDs corresponding to structures

smiles

a vector of strings SMILES structures

fpType

the type of fingerprint to be used; uses the RCDK get.fingerprint() (default: standard)

verbose

a boolean whether to display debugging information

fingerprint.list

a list of fingerprints generated with getFingerprintList

Value

• a sorted named vector of Tanimoto distances

concept

rcellminer

See Also

rcdk::get.fingerprint

Examples

drugAnnot <- as(featureData(getAct(rcellminerData::drugData)), "data.frame")
ids <- head(drugAnnot$NSC)
smiles <- head(drugAnnot$SMILES)
fingerprintList <- getFingerprintList(ids, smiles)
compareFingerprints(fingerprint.list=fingerprintList)