SD file to SDFset

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

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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

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## 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) 

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