read.SDFset: SD file to 'SDFset'

In girke-lab/ChemmineR-release: Cheminformatics Toolkit for R

Description

Imports one or many molecules from an SD/MOL file and stores it in an SDFset container. Supports both the V2000 and V3000 formats.

Usage

read.SDFset(sdfstr = sdfstr, ...)

Arguments

sdfstr	path/name to an SD file; alternatively an SDFstr object can be provided
...	option to pass on additional arguments. Possible arguments are: datablock: true or false, whether to include the data fields or not. Defaults to TRUE. tail2vec: true or false, whether to return data feilds as a vector or not. Defaults to TRUE. extendedAttributes: true or false, whether to parse the extended attributes available on the V3000 format. Defaults to FALSE.

Details

...

Value

SDFset

for details see ?"SDFset-class"

Author(s)

Thomas Girke

References

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

See Also

Functions: read.SDFstr

Examples

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

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

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

girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.