ChemmineR (version 2.24.2)

read.SDFstr: 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

Value

SDFstr

for details see ?"SDFstr-class"

Details

...

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)