read.SDFset {ChemmineR} | R Documentation |
SDFset
Imports one or many molecules from an SD/MOL file and stores it in an SDFset
container.
Supports both the V2000 and V3000 formats.
read.SDFset(sdfstr = sdfstr,skipErrors=FALSE, ...)
sdfstr |
path/name to an SD file; alternatively an |
skipErrors |
If true, molecules which fail to parse will be removed from the output. Otherwise and error will be thrown and processing of the input will stop. |
... |
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. |
...
SDFset |
for details see ?"SDFset-class" |
Thomas Girke
SDF format defintion: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
Functions: read.SDFstr
## 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)