getFingerprintList {rcellminer} | R Documentation |
Get a list of fingerprints for a set of compounds
getFingerprintList(ids, smiles, fpType = "standard", verbose = TRUE)
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 |
a list of fingerprints returned from RCDK where the list names are the IDs
rcdk::get.fingerprint
drugAnnot <- as(featureData(getAct(rcellminerData::drugData)), "data.frame") ids <- head(drugAnnot$NSC) smiles <- head(drugAnnot$SMILES) fingerprintList <- getFingerprintList(ids, smiles) ## Not run: # All fingerprints ids <- drugAnnot$NSC smiles <- drugAnnot$SMILES fingerprintList <- getFingerprintList(ids, smiles) save(fingerprintList, file="fingerprintList.RData") ## End(Not run)