getCompoundFeatures: Get Compound Features
In ChemmineR: Cheminformatics Toolkit for R

Description Usage Arguments Value Author(s) Examples

Get feature values for specific compounds.

1	getCompoundFeatures(conn, compoundIds, featureNames, filename = NA, keepOrder = FALSE, allowMissing = FALSE, batchSize = 1e+05)

`conn`	A database connection object, such as is returned by `initDb`.
`compoundIds`	A vector of compound_id numbers from this database. These are not compound names. Features will be fetched for each compound given here.
`featureNames`	A vector of features to fetch the value for, for each given compound.
`filename`	If given, dump the results into a comma seperated values (CSV) file instead of returning a data frame. This can avoid some potential memory limits when fetching large sets of data.
`keepOrder`	Ensure that the output order of values matches the order in which the compound ids where given. This will make things a little slower, so should only be used where required.
`allowMissing`	If false, raise an exception if a compound cannot be found, otherwise just silently ignore it and return data for whatever compound were found.
`batchSize`	The number of compounds to fetch in a single query. If you find your running out of memory you can try reducing this values, as well as try writing the result to a file using the `filename` parameter.

If filename is not given, returns a data frame with the compound_id and any given feature names. Each row represents one compound. If filename is given a filename then no value is returned, but the given file is created.

Kevin Horan

	#create and initialize a new SQLite database
   conn = initDb("test1.db")

	data(sdfsample)

	#load data 
	ids=loadSdf(conn,sdfsample,
			  function(sdfset) 
					data.frame(MW = MW(sdfset),  rings(sdfset,type="count",upper=6, arom=TRUE))
			 )

	f = getCompoundFeatures(conn,ids,c("mw","rings"))

	unlink("test1.db")