getCompounds {ChemmineR} | R Documentation

## Get Compounds From Database

### Description

Create SDF objects from the given set of compound ids. Id numbers can be found using the findCompounds function.

### Usage

       getCompounds(conn,compoundIds,filename=NA, keepOrder = FALSE, allowMissing = FALSE)

### Arguments

`conn` | A database connection object, such as is returned by `initDb`.
`compoundIds` | A vector of compound ids, as returned by `loadSdf` or `findCompounds`.
`filename` | If given, writes the compounds directly to the file named.
`keepOrder` | If true, the order of the output compound ids will be the same as the input names. This imposes a performance hit that can be significant for large datasets, thus it should be left FALSE unless needed.
`allowMissing` | When this is false an error will be raised when compound ids queried were not found in the database. If true, just those that are found will be returned with no error or warning.

### Value

An SDFset with the requested compounds or nothing if `filename` was specified. A warning will be raised if not all compounds could be found.

### Author(s)

Kevin Horan

### See Also

`loadSdf` `findCompounds`.

### Examples

       #create and initialize a new SQLite database
       conn = initDb("test3.db")

    	data(sdfsample)

    	#just load the data with no features or descriptors
    	ids=loadSdf(conn,sdfsample)

       #returns a SDFset with 3 compounds
       getCompounds(conn, ids[1:3])

    	unlink("test3.db")

[Package ChemmineR version 3.36.0 Index]