rcellminer (version 1.4.2)

getFingerprintList: Get a list of fingerprints for a set of compounds

Description

Get a list of fingerprints for a set of compounds

Usage

getFingerprintList(ids, smiles, fpType = "standard", verbose = TRUE)

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

show debugging output

Value

• a list of fingerprints returned from RCDK where the list names are the IDs

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)

# All fingerprints
ids <- drugAnnot$NSC
smiles <- drugAnnot$SMILES
fingerprintList <- getFingerprintList(ids, smiles)
save(fingerprintList, file="fingerprintList.RData")