compareFingerprints {rcellminer} | R Documentation

## 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

### 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)

[Package rcellminer version 2.6.0 Index]