getFingerprintList {rcellminer} | R Documentation

## 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

### 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)

    ## Not run:
    # All fingerprints
    ids <- drugAnnot$NSC
    smiles <- drugAnnot$SMILES
    fingerprintList <- getFingerprintList(ids, smiles)
    save(fingerprintList, file="fingerprintList.RData")

    ## End(Not run)

[Package rcellminer version 2.6.0 Index]