read.SDFstr {ChemmineR} | R Documentation

## SD file to `SDFstr`

### Description

Imports one or many molecules from an SD/MOL file and stores it in an `SDFstr` container.

### Usage

    read.SDFstr(sdfstr)

### Arguments

`sdfstr` | path/name to an SD file; alternatively one can pass on a `character` vector containing lines of an SD file

### Details

...

### Value

`SDFstr` | for details see ?"SDFstr-class"

### Author(s)

Thomas Girke

### References

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

### See Also

Functions: `read.SDFset`

### Examples

    ## Write instance of SDFstr class to SD file
    data(sdfsample); sdfset <- sdfsample
    sdfstr <- as(sdfset, "SDFstr")
    # write.SDF(sdfset[1:4], file="sub.sdf")

    ## Import SD file
    # read.SDFstr("sub.sdf")

    ## Pass on SDFstr object
    sdfstr <- as(sdfset, "SDFstr")
    read.SDFset(sdfstr)

[Package ChemmineR version 3.36.0 Index]