compareFingerprints {rcellminer} | R Documentation |
This function compares the first SMILES structure to all other structures given.
compareFingerprints(ids = NULL, smiles = NULL, fpType = "standard", verbose = TRUE, fingerprint.list = NULL)
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 |
a sorted named vector of Tanimoto distances
rcdk::get.fingerprint
drugAnnot <- as(featureData(getAct(rcellminerData::drugData)), "data.frame") ids <- head(drugAnnot$NSC) smiles <- head(drugAnnot$SMILES) fingerprintList <- getFingerprintList(ids, smiles) compareFingerprints(fingerprint.list=fingerprintList)