read.SDFindex {ChemmineR} | R Documentation

## Extract Molecules from SD File by Line Index

### Description

Extracts specific molecules from SD File based on a line position index computed by the `sdfStream` function.

### Usage

    read.SDFindex(file, index, type = "SDFset", outfile)

### Arguments

`file` | file name of source SD file used to generate `index`
`index` | data frame containing in the first two columns the start and end positions (index) of molecules in an SD File, respectively. Typically, this index would be imported with `read.table/read.delim` from a tabular descriptor file generated by the `sdfStream` function.
`type` | if `type="file"`, the SDF output will be written to a file named as specified under `outfile`; if `type="SDFset"`, the SDF data is collected will be a `SDFset` container.
`outfile` | name of output file when `type="file"`

### Details

...

### Value

Writes molecules in SDF format to file or collects them in `SDFset` container.

### Author(s)

Thomas Girke

### References

SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp

### See Also

Import/export functions: `read.SDFset`, `read.SDFstr`, `read.SDFstr`, `read.SDFset`, `write.SDFsplit`

### Examples

    ## Load sample data
    library(ChemmineR)
    data(sdfsample); sdfset <- sdfsample
    ## Not run: write.SDF(sdfset, "test.sdf")

    ## Define descriptor set in a simple function
    desc <- function(sdfset) {
            cbind(SDFID=sdfid(sdfset),
                  # datablock2ma(datablocklist=datablock(sdfset)),
                  MW=MW(sdfset),
                  groups(sdfset),
                  # AP=sdf2ap(sdfset, type="character"),
                  rings(sdfset, type="count", upper=6, arom=TRUE)
            )
    }

    ## Run sdfStream with desc function and write results to a file called 'matrix.xls'
    sdfStream(input="test.sdf", output="matrix.xls", fct=desc, Nlines=1000)

    ## Select molecules from SD File using line index from sdfStream
    indexDF <- read.delim("matrix.xls", row.names=1)[,1:4]
    indexDFsub <- indexDF[indexDF$MW < 400, ] # Selects molecules with MW < 400
    sdfset <- read.SDFindex(file="test.sdf", index=indexDFsub, type="SDFset")

    ## Write result directly to SD file without storing larger numbers of molecules in memory
    read.SDFindex(file="test.sdf", index=indexDFsub, type="file", outfile="sub.sdf")

    ## End(Not run)

[Package ChemmineR version 3.44.0 Index]