read.SDFstr: SD file to 'SDFstr'

In ChemmineR: Cheminformatics Toolkit for R

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) 

Example output

An instance of "SDFset" with 100 molecules

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.